N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide

C25H25N3O2 — CID 18230757

IUPACN-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H25N3O2/c1-17-16-20(18(2)28(17)23-6-4-3-5-7-23)10-15-24(29)26-21-11-8-19(9-12-21)25(30)27-22-13-14-22/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,30)/b15-10+
InChIKeyDNPUNCCZRCAXLA-XNTDXEJSSA-N
MW399.49 g/mol
LogP4.64
Rot. Bonds6

About N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide

N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide (PubChem CID 18230757) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
PubChem CID18230757
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC NameN-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
SMILESCc1cc(/C=C/C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H25N3O2/c1-17-16-20(18(2)28(17)23-6-4-3-5-7-23)10-15-24(29)26-21-11-8-19(9-12-21)25(30)27-22-13-14-22/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,30)/b15-10+
InChIKeyDNPUNCCZRCAXLA-XNTDXEJSSA-N
XLogP4.64
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
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CID 55573881
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365
(E)-N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55566812
N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
CID 35736991
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
CID 25332251
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 37431923
N-cyclopropyl-4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51300094
N-cyclopropyl-4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzamide
CID 35556282
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-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide (CID 18230757) is N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide is Cc1cc(/C=C/C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide?
The InChIKey is DNPUNCCZRCAXLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17-16-20(18(2)28(17)23-6-4-3-5-7-23)10-15-24(29)26-21-11-8-19(9-12-21)25(30)27-22-13-14-22/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,30)/b15-10+.
What are the key properties of N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide?
N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide has a molecular weight of 399.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 18230757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).