3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

C28H31ClN4O2 — CID 46348896

IUPAC3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C28H31ClN4O2/c1-19(2)21-7-5-20(6-8-21)18-30-27(34)22-9-14-26(33-15-3-4-16-33)25(17-22)32-28(35)31-24-12-10-23(29)11-13-24/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyACWPEANCDMQFLG-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.64
Rot. Bonds7

About 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46348896) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46348896
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C28H31ClN4O2/c1-19(2)21-7-5-20(6-8-21)18-30-27(34)22-9-14-26(33-15-3-4-16-33)25(17-22)32-28(35)31-24-12-10-23(29)11-13-24/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyACWPEANCDMQFLG-UHFFFAOYSA-N
XLogP6.64
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
3-(methanesulfonamido)-4-piperazin-1-yl-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 46333840
ethyl 2-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyrrolidin-1-ylphenyl]carbamoylamino]acetate
CID 20964866
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
CID 20964867
3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348878
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756351
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (CID 46348896) is 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is CC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ACWPEANCDMQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-19(2)21-7-5-20(6-8-21)18-30-27(34)22-9-14-26(33-15-3-4-16-33)25(17-22)32-28(35)31-24-12-10-23(29)11-13-24/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,30,34)(H2,31,32,35).
What are the key properties of 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 491.04 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46348896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).