4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C28H32N4O3 — CID 44526868

IUPAC4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(C)c(-c3ccc(C(=O)NCCN4CCCC4)cc3)c2)cc1
InChIInChI=1S/C28H32N4O3/c1-20-5-10-24(31-28(34)30-23-11-13-25(35-2)14-12-23)19-26(20)21-6-8-22(9-7-21)27(33)29-15-18-32-16-3-4-17-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyYBXXDGQCQVYGLR-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.14
Rot. Bonds8

About 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 44526868) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID44526868
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(C)c(-c3ccc(C(=O)NCCN4CCCC4)cc3)c2)cc1
InChIInChI=1S/C28H32N4O3/c1-20-5-10-24(31-28(34)30-23-11-13-25(35-2)14-12-23)19-26(20)21-6-8-22(9-7-21)27(33)29-15-18-32-16-3-4-17-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyYBXXDGQCQVYGLR-UHFFFAOYSA-N
XLogP5.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 37297933
4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11678370
4-(3-methoxy-4-pyridinyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 163310129
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44624635
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 70721553
methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate
CID 154730091
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885631
4-ethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237098
4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)ethyl]benzamide
CID 29207362

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 44526868) is 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1ccc(NC(=O)Nc2ccc(C)c(-c3ccc(C(=O)NCCN4CCCC4)cc3)c2)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is YBXXDGQCQVYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-20-5-10-24(31-28(34)30-23-11-13-25(35-2)14-12-23)19-26(20)21-6-8-22(9-7-21)27(33)29-15-18-32-16-3-4-17-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 44526868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).