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

C13H21N3O2 — CID 108833330

IUPAC(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\N1CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-18-9-6-15-13(17)12(10-14)11-16-7-4-2-3-5-8-16/h11H,2-9H2,1H3,(H,15,17)/b12-11-
InChIKeyKRZUXNYVASTISF-QXMHVHEDSA-N
MW251.33 g/mol
LogP1.03
Rot. Bonds5

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

(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 108833330) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID108833330
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\N1CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-18-9-6-15-13(17)12(10-14)11-16-7-4-2-3-5-8-16/h11H,2-9H2,1H3,(H,15,17)/b12-11-
InChIKeyKRZUXNYVASTISF-QXMHVHEDSA-N
XLogP1.03
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)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-N-(2-methoxyethyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108833346
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 108836683
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832957
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 108833486
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
(E)-2-cyano-N-(2-methoxyethyl)-4,4-dimethylpent-2-enamide
CID 139315236
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 108836765
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(2-methoxyethyl)prop-2-enamide
CID 108833409

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 108833330) is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C\N1CCCCCC1.
What is the InChIKey of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is KRZUXNYVASTISF-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-18-9-6-15-13(17)12(10-14)11-16-7-4-2-3-5-8-16/h11H,2-9H2,1H3,(H,15,17)/b12-11-.
What are the key properties of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 1.03, 5 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-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 108833330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).