(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C16H19N3O2 — CID 108855253

IUPAC(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCCCCC1)C(=O)Nc1ccccc1O
InChIInChI=1S/C16H19N3O2/c17-11-13(12-19-9-5-1-2-6-10-19)16(21)18-14-7-3-4-8-15(14)20/h3-4,7-8,12,20H,1-2,5-6,9-10H2,(H,18,21)/b13-12-
InChIKeyFLSKAOICWHOCLR-SEYXRHQNSA-N
MW285.35 g/mol
LogP2.61
Rot. Bonds3

About (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 108855253) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID108855253
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCCCCC1)C(=O)Nc1ccccc1O
InChIInChI=1S/C16H19N3O2/c17-11-13(12-19-9-5-1-2-6-10-19)16(21)18-14-7-3-4-8-15(14)20/h3-4,7-8,12,20H,1-2,5-6,9-10H2,(H,18,21)/b13-12-
InChIKeyFLSKAOICWHOCLR-SEYXRHQNSA-N
XLogP2.61
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-piperazin-1-ylprop-2-enamide
CID 108842816
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
CID 108860071
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843039
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 108855253) is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is N#C/C(=C/N1CCCCCC1)C(=O)Nc1ccccc1O.
What is the InChIKey of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is FLSKAOICWHOCLR-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-11-13(12-19-9-5-1-2-6-10-19)16(21)18-14-7-3-4-8-15(14)20/h3-4,7-8,12,20H,1-2,5-6,9-10H2,(H,18,21)/b13-12-.
What are the key properties of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 285.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).