N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide

C17H17N3O2 — CID 78414565

IUPACN-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-10-19-17(22)15(12-14-9-6-11-18-14)20-16(21)13-7-4-3-5-8-13/h2-9,11-12,18H,1,10H2,(H,19,22)(H,20,21)
InChIKeyCOYJELIPEQULIU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.09
Rot. Bonds6

About N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide

N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 78414565) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
PubChem CID78414565
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-10-19-17(22)15(12-14-9-6-11-18-14)20-16(21)13-7-4-3-5-8-13/h2-9,11-12,18H,1,10H2,(H,19,22)(H,20,21)
InChIKeyCOYJELIPEQULIU-UHFFFAOYSA-N
XLogP2.09
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
CID 71832665
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 167119438
N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
CID 3459016
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
(Z)-2-acetamido-3-(2-methylphenyl)-N-prop-2-enylprop-2-enamide
CID 19629150
(Z)-2-methyl-3-phenyl-N-prop-2-enylbut-2-enamide
CID 3033129
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 135822111
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
CID 7024748

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide (CID 78414565) is N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide is C=CCNC(=O)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The InChIKey is COYJELIPEQULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-10-19-17(22)15(12-14-9-6-11-18-14)20-16(21)13-7-4-3-5-8-13/h2-9,11-12,18H,1,10H2,(H,19,22)(H,20,21).
What are the key properties of N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 295.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 78414565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).