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

C16H20N4O — CID 108837414

IUPAC(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCCCCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H20N4O/c17-10-15(13-20-8-3-1-2-4-9-20)16(21)19-12-14-6-5-7-18-11-14/h5-7,11,13H,1-4,8-9,12H2,(H,19,21)/b15-13-
InChIKeyDPKUKCKIKWFZGA-SQFISAMPSA-N
MW284.36 g/mol
LogP1.98
Rot. Bonds4

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

(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837414) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837414
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCCCCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H20N4O/c17-10-15(13-20-8-3-1-2-4-9-20)16(21)19-12-14-6-5-7-18-11-14/h5-7,11,13H,1-4,8-9,12H2,(H,19,21)/b15-13-
InChIKeyDPKUKCKIKWFZGA-SQFISAMPSA-N
XLogP1.98
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837495
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837301
2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506694
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837383
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837414) is (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/N1CCCCCC1)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is DPKUKCKIKWFZGA-SQFISAMPSA-N. The full InChI is InChI=1S/C16H20N4O/c17-10-15(13-20-8-3-1-2-4-9-20)16(21)19-12-14-6-5-7-18-11-14/h5-7,11,13H,1-4,8-9,12H2,(H,19,21)/b15-13-.
What are the key properties of (Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 284.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 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-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).