4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid

C19H17N3O3 — CID 3671587

IUPAC4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H17N3O3/c1-22(2)17-9-3-13(4-10-17)11-15(12-20)18(23)21-16-7-5-14(6-8-16)19(24)25/h3-11H,1-2H3,(H,21,23)(H,24,25)
InChIKeyVJWAMPRGIALYOY-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.00
Rot. Bonds5

About 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid

4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 3671587) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID3671587
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H17N3O3/c1-22(2)17-9-3-13(4-10-17)11-15(12-20)18(23)21-16-7-5-14(6-8-16)19(24)25/h3-11H,1-2H3,(H,21,23)(H,24,25)
InChIKeyVJWAMPRGIALYOY-UHFFFAOYSA-N
XLogP3.00
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24542247
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45465646
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid (CID 3671587) is 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid is CN(C)c1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is VJWAMPRGIALYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-22(2)17-9-3-13(4-10-17)11-15(12-20)18(23)21-16-7-5-14(6-8-16)19(24)25/h3-11H,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3671587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).