2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide

C21H22Cl2N2O2 — CID 175793077

IUPAC2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(Cl)cc1)C1CCC(Oc2ccnc(C)c2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O2/c1-13(21(26)25-17-7-5-16(22)6-8-17)15-3-9-18(10-4-15)27-19-11-12-24-14(2)20(19)23/h5-8,11-12,15,18H,1,3-4,9-10H2,2H3,(H,25,26)
InChIKeyUMSONDCXXGROJI-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.83
Rot. Bonds5

About 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide

2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide (PubChem CID 175793077) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide
PubChem CID175793077
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(Cl)cc1)C1CCC(Oc2ccnc(C)c2Cl)CC1
InChIInChI=1S/C21H22Cl2N2O2/c1-13(21(26)25-17-7-5-16(22)6-8-17)15-3-9-18(10-4-15)27-19-11-12-24-14(2)20(19)23/h5-8,11-12,15,18H,1,3-4,9-10H2,2H3,(H,25,26)
InChIKeyUMSONDCXXGROJI-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[4-[6-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propanamide
CID 130219664
1-(4-chlorophenyl)-3-[(1R)-1-(4-quinolin-4-yloxycyclohexyl)propyl]urea
CID 138559378
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
N-(2,4-dimethyl-3-pyridinyl)cyclopropanecarboxamide
CID 130527162
N-(4-chlorophenyl)-6-quinolin-4-yloxy-2-azaspiro[3.3]heptane-2-carboxamide
CID 151847321
2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155087668
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
N-(4-chlorophenyl)-2-methylidenebutanediamide
CID 139973194
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
N-(4-chlorophenyl)-3-hydroxycyclopentane-1-carboxamide
CID 141145341
4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid
CID 69371257
4-chloro-N-[1-[4-[6-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]ethyl]benzamide
CID 126703080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide (CID 175793077) is 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide is C=C(C(=O)Nc1ccc(Cl)cc1)C1CCC(Oc2ccnc(C)c2Cl)CC1.
What is the InChIKey of 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide?
The InChIKey is UMSONDCXXGROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-13(21(26)25-17-7-5-16(22)6-8-17)15-3-9-18(10-4-15)27-19-11-12-24-14(2)20(19)23/h5-8,11-12,15,18H,1,3-4,9-10H2,2H3,(H,25,26).
What are the key properties of 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide?
2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide has a molecular weight of 405.33 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-methyl-4-pyridinyl)oxy]cyclohexyl]-N-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 175793077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).