2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

C27H31N3O3 — CID 5183118

IUPAC2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-4-15-30(27(32)28-24-13-12-21(2)22(3)18-24)20-26(31)29(19-25-11-8-17-33-25)16-14-23-9-6-5-7-10-23/h4-13,17-18H,1,14-16,19-20H2,2-3H3,(H,28,32)
InChIKeyKLMNTVQMPROKKM-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.19
Rot. Bonds10

About 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (PubChem CID 5183118) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
PubChem CID5183118
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-4-15-30(27(32)28-24-13-12-21(2)22(3)18-24)20-26(31)29(19-25-11-8-17-33-25)16-14-23-9-6-5-7-10-23/h4-13,17-18H,1,14-16,19-20H2,2-3H3,(H,28,32)
InChIKeyKLMNTVQMPROKKM-UHFFFAOYSA-N
XLogP5.19
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.19
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-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 5038779
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3548188
2-[(2-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3305402
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3379104
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 3928097
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 4542304
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenyl-N-prop-2-enylbenzamide
CID 3999043
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3466924
2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 4597509
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-prop-2-enyltetradecanamide
CID 42664586
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]-2,4-dimethoxy-N-prop-2-enylbenzamide
CID 4280839

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (CID 5183118) is 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The InChIKey is KLMNTVQMPROKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-15-30(27(32)28-24-13-12-21(2)22(3)18-24)20-26(31)29(19-25-11-8-17-33-25)16-14-23-9-6-5-7-10-23/h4-13,17-18H,1,14-16,19-20H2,2-3H3,(H,28,32).
What are the key properties of 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide has a molecular weight of 445.56 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5183118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).