(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide

C17H20N2O3 — CID 52683296

IUPAC(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\c1cccc2c1OCCCO2
InChIInChI=1S/C17H20N2O3/c1-2-3-8-19-17(20)14(12-18)11-13-6-4-7-15-16(13)22-10-5-9-21-15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,19,20)/b14-11-
InChIKeyWBRCOEZHMPFGGV-KAMYIIQDSA-N
MW300.36 g/mol
LogP2.67
Rot. Bonds5

About (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide

(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide (PubChem CID 52683296) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
PubChem CID52683296
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\c1cccc2c1OCCCO2
InChIInChI=1S/C17H20N2O3/c1-2-3-8-19-17(20)14(12-18)11-13-6-4-7-15-16(13)22-10-5-9-21-15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,19,20)/b14-11-
InChIKeyWBRCOEZHMPFGGV-KAMYIIQDSA-N
XLogP2.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.67
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)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)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-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 60528555
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide
CID 167942676
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide (CID 52683296) is (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\c1cccc2c1OCCCO2.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
The InChIKey is WBRCOEZHMPFGGV-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-8-19-17(20)14(12-18)11-13-6-4-7-15-16(13)22-10-5-9-21-15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,19,20)/b14-11-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide is sourced from PubChem (CID 52683296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).