1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea

C27H24ClN3O2 — CID 67611339

IUPAC1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
SMILESCc1cc(CN(C(=O)Nc2ccccc2)c2ccccc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O2/c1-19-17-24(30(2)25(19)26(32)20-13-15-21(28)16-14-20)18-31(23-11-7-4-8-12-23)27(33)29-22-9-5-3-6-10-22/h3-17H,18H2,1-2H3,(H,29,33)
InChIKeyCNIXETHAZYSPGB-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.46
Rot. Bonds6

About 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea

1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea (PubChem CID 67611339) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea.

Molecular Properties

Compound Name1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
PubChem CID67611339
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
SMILESCc1cc(CN(C(=O)Nc2ccccc2)c2ccccc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O2/c1-19-17-24(30(2)25(19)26(32)20-13-15-21(28)16-14-20)18-31(23-11-7-4-8-12-23)27(33)29-22-9-5-3-6-10-22/h3-17H,18H2,1-2H3,(H,29,33)
InChIKeyCNIXETHAZYSPGB-UHFFFAOYSA-N
XLogP6.46
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea
CID 67611073
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
(4-chlorophenyl)-[5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 15870201
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 70468981
N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70103781
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
(4-chlorophenyl)-[5-[(6-methoxypyridazin-3-yl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 67753185
5-(4-chlorobenzoyl)-N,1,4-trimethyl-N-pyridin-3-ylpyrrole-2-carboxamide
CID 67611102
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
CID 67722309
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
1-(aminosulfanylmethyl)-1,3-diphenylurea
CID 90925999

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea?
The IUPAC name of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea (CID 67611339) is 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea.
What is the SMILES notation for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea?
The canonical SMILES for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea is Cc1cc(CN(C(=O)Nc2ccccc2)c2ccccc2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea?
The InChIKey is CNIXETHAZYSPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-19-17-24(30(2)25(19)26(32)20-13-15-21(28)16-14-20)18-31(23-11-7-4-8-12-23)27(33)29-22-9-5-3-6-10-22/h3-17H,18H2,1-2H3,(H,29,33).
What are the key properties of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea?
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea has a molecular weight of 457.96 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea is sourced from PubChem (CID 67611339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).