(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid

C25H24N2O3 — CID 50995047

IUPAC(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1-c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C25H24N2O3/c1-17-10-12-21(26-25(30)20-8-5-9-22(15-20)27(2)3)16-23(17)19-7-4-6-18(14-19)11-13-24(28)29/h4-16H,1-3H3,(H,26,30)(H,28,29)/b13-11+
InChIKeyGJFJZYZNAPYAMR-ACCUITESSA-N
MW400.48 g/mol
LogP5.08
Rot. Bonds6

About (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid (PubChem CID 50995047) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid
PubChem CID50995047
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1-c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C25H24N2O3/c1-17-10-12-21(26-25(30)20-8-5-9-22(15-20)27(2)3)16-23(17)19-7-4-6-18(14-19)11-13-24(28)29/h4-16H,1-3H3,(H,26,30)(H,28,29)/b13-11+
InChIKeyGJFJZYZNAPYAMR-ACCUITESSA-N
XLogP5.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(dimethylamino)-N-[3-(1H-indol-5-yl)-4-methylphenyl]benzamide
CID 50995790
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
3-(dimethylamino)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]benzamide
CID 50995963
3-(dimethylamino)-N-(4-formylphenyl)benzamide
CID 106912114
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
3-(dimethylamino)-N-(4-methoxy-3-methylphenyl)benzamide
CID 87032363
N-(4-bromophenyl)-3-(dimethylamino)benzamide
CID 690521
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-(dimethylamino)-N-(4,5-dimethylthiophen-2-yl)benzamide
CID 110660161
N-(3-chlorophenyl)-3-(dimethylamino)benzamide
CID 690525

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid (CID 50995047) is (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1-c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid?
The InChIKey is GJFJZYZNAPYAMR-ACCUITESSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17-10-12-21(26-25(30)20-8-5-9-22(15-20)27(2)3)16-23(17)19-7-4-6-18(14-19)11-13-24(28)29/h4-16H,1-3H3,(H,26,30)(H,28,29)/b13-11+.
What are the key properties of (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid has a molecular weight of 400.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 50995047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).