2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

C25H26BrN3O3 — CID 5038779

IUPAC2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H26BrN3O3/c1-2-15-29(25(31)27-23-13-7-6-12-22(23)26)19-24(30)28(18-21-11-8-17-32-21)16-14-20-9-4-3-5-10-20/h2-13,17H,1,14-16,18-19H2,(H,27,31)
InChIKeyISJKVBSTNGVHDJ-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.33
Rot. Bonds10

About 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (PubChem CID 5038779) has the molecular formula C25H26BrN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
PubChem CID5038779
Molecular FormulaC25H26BrN3O3
Molecular Weight496.41 g/mol
Exact Mass495.12
IUPAC Name2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H26BrN3O3/c1-2-15-29(25(31)27-23-13-7-6-12-22(23)26)19-24(30)28(18-21-11-8-17-32-21)16-14-20-9-4-3-5-10-20/h2-13,17H,1,14-16,18-19H2,(H,27,31)
InChIKeyISJKVBSTNGVHDJ-UHFFFAOYSA-N
XLogP5.33
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3305402
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3548188
2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 5183118
2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3624786
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenyl-N-prop-2-enylbenzamide
CID 3999043
N-(furan-2-ylmethyl)-2-[(2-phenoxyacetyl)-prop-2-enylamino]-N-(2-phenylethyl)acetamide
CID 3906755
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide
CID 3456879
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-prop-2-enyltetradecanamide
CID 42664586
2-[furan-2-ylmethyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 5110905
N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-phenylethyl)acetamide
CID 4689277
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3983423
N-(furan-2-ylmethyl)-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenylethyl)acetamide
CID 5188830

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (CID 5038779) is 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The InChIKey is ISJKVBSTNGVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O3/c1-2-15-29(25(31)27-23-13-7-6-12-22(23)26)19-24(30)28(18-21-11-8-17-32-21)16-14-20-9-4-3-5-10-20/h2-13,17H,1,14-16,18-19H2,(H,27,31).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide has a molecular weight of 496.41 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5038779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).