2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate

C65H93N5O16S — CID 161246091

IUPAC2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate
SMILESCNC(=O)C1=C(COc2cccc(O)c2C)CCCC1.Cc1c(O)cccc1OCC1CN(C)CCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1COCCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1CSCCN1C(=O)OC(C)C
InChIInChI=1S/C17H26N2O4.C16H23NO5.C16H23NO4S.C16H21NO3/c1-12(2)23-17(21)19-9-8-18(4)10-14(19)11-22-16-7-5-6-15(20)13(16)3;1-11(2)22-16(19)17-7-8-20-9-13(17)10-21-15-6-4-5-14(18)12(15)3;1-11(2)21-16(19)17-7-8-22-10-13(17)9-20-15-6-4-5-14(18)12(15)3;1-11-14(18)8-5-9-15(11)20-10-12-6-3-4-7-13(12)16(19)17-2/h5-7,12,14,20H,8-11H2,1-4H3;2*4-6,11,13,18H,7-10H2,1-3H3;5,8-9,18H,3-4,6-7,10H2,1-2H3,(H,17,19)
InChIKeyVAQVNRDVQRDLAC-UHFFFAOYSA-N
MW1232.54 g/mol
LogP10.30
Rot. Bonds16

About 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate

2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate (PubChem CID 161246091) has the molecular formula C65H93N5O16S and a molecular weight of 1232.54 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate
PubChem CID161246091
Molecular FormulaC65H93N5O16S
Molecular Weight1232.54 g/mol
Exact Mass1231.63
IUPAC Name2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate
SMILESCNC(=O)C1=C(COc2cccc(O)c2C)CCCC1.Cc1c(O)cccc1OCC1CN(C)CCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1COCCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1CSCCN1C(=O)OC(C)C
InChIInChI=1S/C17H26N2O4.C16H23NO5.C16H23NO4S.C16H21NO3/c1-12(2)23-17(21)19-9-8-18(4)10-14(19)11-22-16-7-5-6-15(20)13(16)3;1-11(2)22-16(19)17-7-8-20-9-13(17)10-21-15-6-4-5-14(18)12(15)3;1-11(2)21-16(19)17-7-8-22-10-13(17)9-20-15-6-4-5-14(18)12(15)3;1-11-14(18)8-5-9-15(11)20-10-12-6-3-4-7-13(12)16(19)17-2/h5-7,12,14,20H,8-11H2,1-4H3;2*4-6,11,13,18H,7-10H2,1-3H3;5,8-9,18H,3-4,6-7,10H2,1-2H3,(H,17,19)
InChIKeyVAQVNRDVQRDLAC-UHFFFAOYSA-N
XLogP10.30
TPSA248.03 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.54
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate
CID 86295290
1-[3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]propan-1-one
CID 90437692
[2-(2-hydroxyethyl)-3-pyridinyl]-[(3S)-3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 167530878
2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567594
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615
2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146616690
1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)benzoyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[3-(2-hydroxyethyl)pyrazine-2-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(3R)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]phenyl]ethanone
CID 158343677
2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567611
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate?
The IUPAC name of 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate (CID 161246091) is 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate?
The canonical SMILES for 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate is CNC(=O)C1=C(COc2cccc(O)c2C)CCCC1.Cc1c(O)cccc1OCC1CN(C)CCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1COCCN1C(=O)OC(C)C.Cc1c(O)cccc1OCC1CSCCN1C(=O)OC(C)C.
What is the InChIKey of 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate?
The InChIKey is VAQVNRDVQRDLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.C16H23NO5.C16H23NO4S.C16H21NO3/c1-12(2)23-17(21)19-9-8-18(4)10-14(19)11-22-16-7-5-6-15(20)13(16)3;1-11(2)22-16(19)17-7-8-20-9-13(17)10-21-15-6-4-5-14(18)12(15)3;1-11(2)21-16(19)17-7-8-22-10-13(17)9-20-15-6-4-5-14(18)12(15)3;1-11-14(18)8-5-9-15(11)20-10-12-6-3-4-7-13(12)16(19)17-2/h5-7,12,14,20H,8-11H2,1-4H3;2*4-6,11,13,18H,7-10H2,1-3H3;5,8-9,18H,3-4,6-7,10H2,1-2H3,(H,17,19).
What are the key properties of 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate?
2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate has a molecular weight of 1232.54 g/mol, XLogP of 10.30, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 161246091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).