4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide

C27H24N2O4 — CID 78852178

IUPAC4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)/C=C/c2cc3ccccc3o2)cc1
InChIInChI=1S/C27H24N2O4/c30-26(14-13-23-16-21-4-1-2-6-25(21)33-23)29(18-24-5-3-15-32-24)17-19-7-9-20(10-8-19)27(31)28-22-11-12-22/h1-10,13-16,22H,11-12,17-18H2,(H,28,31)/b14-13+
InChIKeyNHBUSIYJQBZOKX-BUHFOSPRSA-N
MW440.50 g/mol
LogP5.16
Rot. Bonds8

About 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide

4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide (PubChem CID 78852178) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
PubChem CID78852178
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)/C=C/c2cc3ccccc3o2)cc1
InChIInChI=1S/C27H24N2O4/c30-26(14-13-23-16-21-4-1-2-6-25(21)33-23)29(18-24-5-3-15-32-24)17-19-7-9-20(10-8-19)27(31)28-22-11-12-22/h1-10,13-16,22H,11-12,17-18H2,(H,28,31)/b14-13+
InChIKeyNHBUSIYJQBZOKX-BUHFOSPRSA-N
XLogP5.16
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[[furan-2-ylmethyl-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]benzamide
CID 78852171
N-cyclopropyl-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 112814162
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 33340647
4-[[(2-bromophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
CID 34215979
N-cyclopropyl-4-[[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30891357
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-(furan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 78883602
4-[[(2-amino-2-oxoethyl)-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide
CID 34943139
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-(furan-2-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 78847716
N-cyclopropyl-4-[[furan-2-ylmethyl-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]amino]methyl]benzamide
CID 112814163
N-cyclopropyl-4-[[(2-fluorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 39984976
N-cyclopropyl-4-[[[2-(3,4-dichlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]benzamide
CID 112818770
N-cyclopropyl-4-[[(3,5-dichlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 24679300

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide (CID 78852178) is 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)/C=C/c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide?
The InChIKey is NHBUSIYJQBZOKX-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-26(14-13-23-16-21-4-1-2-6-25(21)33-23)29(18-24-5-3-15-32-24)17-19-7-9-20(10-8-19)27(31)28-22-11-12-22/h1-10,13-16,22H,11-12,17-18H2,(H,28,31)/b14-13+.
What are the key properties of 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide?
4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-(furan-2-ylmethyl)amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 78852178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).