methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride

C29H38ClNO5 — CID 11191549

IUPACmethyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
SMILESCCCCCCCCC#Cc1ccc(CNCc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1.Cl
InChIInChI=1S/C29H37NO5.ClH/c1-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)20-30-21-25-17-18-27(35-22-28(31)33-2)26(19-25)29(32)34-3;/h13-19,30H,4-10,20-22H2,1-3H3;1H
InChIKeyXTMIXFAHRJEZDO-UHFFFAOYSA-N
MW516.08 g/mol
LogP5.84
Rot. Bonds14

About methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride

methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride (PubChem CID 11191549) has the molecular formula C29H38ClNO5 and a molecular weight of 516.08 g/mol. Its IUPAC name is methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
PubChem CID11191549
Molecular FormulaC29H38ClNO5
Molecular Weight516.08 g/mol
Exact Mass515.24
IUPAC Namemethyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
SMILESCCCCCCCCC#Cc1ccc(CNCc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1.Cl
InChIInChI=1S/C29H37NO5.ClH/c1-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)20-30-21-25-17-18-27(35-22-28(31)33-2)26(19-25)29(32)34-3;/h13-19,30H,4-10,20-22H2,1-3H3;1H
InChIKeyXTMIXFAHRJEZDO-UHFFFAOYSA-N
XLogP5.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride with MolForge

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Related Compounds

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CID 144791153
methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
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methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
CID 67187845
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
CID 11200896
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 11-(11,20,25,34,39-pentadodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
CID 102377643
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride?
The IUPAC name of methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride (CID 11191549) is methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride.
What is the SMILES notation for methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride?
The canonical SMILES for methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride is CCCCCCCCC#Cc1ccc(CNCc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1.Cl.
What is the InChIKey of methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride?
The InChIKey is XTMIXFAHRJEZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5.ClH/c1-4-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)20-30-21-25-17-18-27(35-22-28(31)33-2)26(19-25)29(32)34-3;/h13-19,30H,4-10,20-22H2,1-3H3;1H.
What are the key properties of methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride?
methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride has a molecular weight of 516.08 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride is sourced from PubChem (CID 11191549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).