1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C24H28ClN3O — CID 3268466

IUPAC1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O/c1-3-4-13-28(24(29)26-22-11-6-10-21(25)16-22)18-23-12-7-14-27(23)17-20-9-5-8-19(2)15-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29)
InChIKeyQCFPWKLADFCGHC-UHFFFAOYSA-N
MW409.96 g/mol
LogP6.33
Rot. Bonds8

About 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3268466) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID3268466
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O/c1-3-4-13-28(24(29)26-22-11-6-10-21(25)16-22)18-23-12-7-14-27(23)17-20-9-5-8-19(2)15-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29)
InChIKeyQCFPWKLADFCGHC-UHFFFAOYSA-N
XLogP6.33
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea with MolForge

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Related Compounds

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
CID 3458345
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
CID 3570466
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-(2-methylpropylamino)acetamide
CID 42768566
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 3268466) is 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is QCFPWKLADFCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-3-4-13-28(24(29)26-22-11-6-10-21(25)16-22)18-23-12-7-14-27(23)17-20-9-5-8-19(2)15-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29).
What are the key properties of 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 409.96 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3268466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).