3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

C28H32N4O3 — CID 46348834

IUPAC3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C28H32N4O3/c1-19-10-12-23(16-20(19)2)30-28(34)31-24-17-21(11-13-25(24)32-14-6-7-15-32)27(33)29-18-22-8-4-5-9-26(22)35-3/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3,(H,29,33)(H2,30,31,34)
InChIKeyPAOCAFHSGSVBAS-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.49
Rot. Bonds7

About 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46348834) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46348834
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C28H32N4O3/c1-19-10-12-23(16-20(19)2)30-28(34)31-24-17-21(11-13-25(24)32-14-6-7-15-32)27(33)29-18-22-8-4-5-9-26(22)35-3/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3,(H,29,33)(H2,30,31,34)
InChIKeyPAOCAFHSGSVBAS-UHFFFAOYSA-N
XLogP5.49
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
3-N-(3,4-dimethylphenyl)-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054817
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 26775951
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061
3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
CID 98362311
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9246288
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
CID 20964867
1-[2-(2-methoxyphenyl)ethyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47032789

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (CID 46348834) is 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is COc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is PAOCAFHSGSVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19-10-12-23(16-20(19)2)30-28(34)31-24-17-21(11-13-25(24)32-14-6-7-15-32)27(33)29-18-22-8-4-5-9-26(22)35-3/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3,(H,29,33)(H2,30,31,34).
What are the key properties of 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 472.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46348834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).