N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C23H20N4O3 — CID 103599659

IUPACN-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H20N4O3/c1-15(21-25-18-11-5-6-12-19(18)26-21)24-23(29)20(14-17-10-7-13-30-17)27-22(28)16-8-3-2-4-9-16/h2-15H,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyJKXMLZBLSXXODI-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.80
Rot. Bonds6

About N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 103599659) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID103599659
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H20N4O3/c1-15(21-25-18-11-5-6-12-19(18)26-21)24-23(29)20(14-17-10-7-13-30-17)27-22(28)16-8-3-2-4-9-16/h2-15H,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyJKXMLZBLSXXODI-UHFFFAOYSA-N
XLogP3.80
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100586118
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133201727
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-en-2-yl]-4-methoxybenzamide
CID 7378501
N-[(Z)-1-(furan-2-yl)-3-[[(2S)-4-methyl-4-phenylpentan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100564310
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-3-methyl-1-phenylbutyl]amino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100750495
N-[(Z)-1-(furan-2-yl)-3-(4-methylpentylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 86942346
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
CID 2861223

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 103599659) is N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CC(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JKXMLZBLSXXODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15(21-25-18-11-5-6-12-19(18)26-21)24-23(29)20(14-17-10-7-13-30-17)27-22(28)16-8-3-2-4-9-16/h2-15H,1H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 400.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 103599659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).