N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide

C23H22N6O2 — CID 46423867

IUPACN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+
InChIKeyIVDSRIYEXPGCKE-LZWSPWQCSA-N
MW414.47 g/mol
LogP3.22
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 46423867) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
PubChem CID46423867
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+
InChIKeyIVDSRIYEXPGCKE-LZWSPWQCSA-N
XLogP3.22
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide 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

(E)-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]but-2-enamide
CID 112725246
N-cyclopropyl-4-[(E)-3-oxo-3-(4-phenylanilino)prop-1-enyl]benzamide
CID 55573881
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-iodobenzamide
CID 46548478
N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
CID 35736991
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 55560587
N-[4-(1-piperidin-4-yltetrazol-5-yl)phenyl]acetamide
CID 84759253
N-[2-[[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 55698362
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094
N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
CID 55981133
N-cyclopropyl-4-[(E)-3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxoprop-1-enyl]benzamide
CID 35557202

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide (CID 46423867) is N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is IVDSRIYEXPGCKE-LZWSPWQCSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 46423867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).