(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide

C17H13ClN6O — CID 108859662

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H13ClN6O/c18-13-5-12(1-3-14(13)20)24-17(25)10(7-19)8-21-11-2-4-15-16(6-11)23-9-22-15/h1-6,8-9,21H,20H2,(H,22,23)(H,24,25)/b10-8-
InChIKeyUCNHKPJXRWEOFE-NTMALXAHSA-N
MW352.79 g/mol
LogP3.26
Rot. Bonds4

About (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide (PubChem CID 108859662) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
PubChem CID108859662
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H13ClN6O/c18-13-5-12(1-3-14(13)20)24-17(25)10(7-19)8-21-11-2-4-15-16(6-11)23-9-22-15/h1-6,8-9,21H,20H2,(H,22,23)(H,24,25)/b10-8-
InChIKeyUCNHKPJXRWEOFE-NTMALXAHSA-N
XLogP3.26
TPSA119.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide (CID 108859662) is (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide?
The InChIKey is UCNHKPJXRWEOFE-NTMALXAHSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-13-5-12(1-3-14(13)20)24-17(25)10(7-19)8-21-11-2-4-15-16(6-11)23-9-22-15/h1-6,8-9,21H,20H2,(H,22,23)(H,24,25)/b10-8-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide has a molecular weight of 352.79 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).