1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea

C31H35ClN4O — CID 20968813

IUPAC1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea
SMILESCc1ccc(NC(=O)N(CCCN(C)c2ccccc2)Cc2cccn2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C31H35ClN4O/c1-24-12-17-28(21-25(24)2)33-31(37)36(20-8-18-34(3)29-9-5-4-6-10-29)23-30-11-7-19-35(30)22-26-13-15-27(32)16-14-26/h4-7,9-17,19,21H,8,18,20,22-23H2,1-3H3,(H,33,37)
InChIKeyUHEQVNKSUMLILO-UHFFFAOYSA-N
MW515.10 g/mol
LogP7.37
Rot. Bonds10

About 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea

1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea (PubChem CID 20968813) has the molecular formula C31H35ClN4O and a molecular weight of 515.10 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea
PubChem CID20968813
Molecular FormulaC31H35ClN4O
Molecular Weight515.10 g/mol
Exact Mass514.25
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea
SMILESCc1ccc(NC(=O)N(CCCN(C)c2ccccc2)Cc2cccn2Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C31H35ClN4O/c1-24-12-17-28(21-25(24)2)33-31(37)36(20-8-18-34(3)29-9-5-4-6-10-29)23-30-11-7-19-35(30)22-26-13-15-27(32)16-14-26/h4-7,9-17,19,21H,8,18,20,22-23H2,1-3H3,(H,33,37)
InChIKeyUHEQVNKSUMLILO-UHFFFAOYSA-N
XLogP7.37
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea with MolForge

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)urea
CID 3946725
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
CID 3642536
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-2-oxopyridine-3-carboxamide
CID 7598067
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
N-(3,4-dimethylphenyl)-3-(N-methylanilino)propanamide
CID 109034636

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea (CID 20968813) is 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea is Cc1ccc(NC(=O)N(CCCN(C)c2ccccc2)Cc2cccn2Cc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea?
The InChIKey is UHEQVNKSUMLILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O/c1-24-12-17-28(21-25(24)2)33-31(37)36(20-8-18-34(3)29-9-5-4-6-10-29)23-30-11-7-19-35(30)22-26-13-15-27(32)16-14-26/h4-7,9-17,19,21H,8,18,20,22-23H2,1-3H3,(H,33,37).
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea?
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea has a molecular weight of 515.10 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 20968813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).