2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide

C17H12Cl2N4O2 — CID 108821872

IUPAC2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4O2/c18-13-6-5-11(7-14(13)19)23-16(24)10(8-20)9-22-17(25)12-3-1-2-4-15(12)21/h1-7,9H,21H2,(H,22,25)(H,23,24)/b10-9-
InChIKeyNQCPAUCUGCDAEV-KTKRTIGZSA-N
MW375.22 g/mol
LogP3.35
Rot. Bonds4

About 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide

2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide (PubChem CID 108821872) has the molecular formula C17H12Cl2N4O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
PubChem CID108821872
Molecular FormulaC17H12Cl2N4O2
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4O2/c18-13-6-5-11(7-14(13)19)23-16(24)10(8-20)9-22-17(25)12-3-1-2-4-15(12)21/h1-7,9H,21H2,(H,22,25)(H,23,24)/b10-9-
InChIKeyNQCPAUCUGCDAEV-KTKRTIGZSA-N
XLogP3.35
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-amino-N-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108828945
2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108853838
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
CID 108821856

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide (CID 108821872) is 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide is N#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is NQCPAUCUGCDAEV-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2/c18-13-6-5-11(7-14(13)19)23-16(24)10(8-20)9-22-17(25)12-3-1-2-4-15(12)21/h1-7,9H,21H2,(H,22,25)(H,23,24)/b10-9-.
What are the key properties of 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide?
2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 375.22 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108821872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).