1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea

C19H18ClN3O — CID 20950996

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea
SMILESO=C(NCc1cccn1Cc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O/c20-17-10-4-5-11-18(17)22-19(24)21-13-16-9-6-12-23(16)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H2,21,22,24)
InChIKeyKZEQZXVZCSSXBF-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.51
Rot. Bonds5

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea (PubChem CID 20950996) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea
PubChem CID20950996
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea
SMILESO=C(NCc1cccn1Cc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O/c20-17-10-4-5-11-18(17)22-19(24)21-13-16-9-6-12-23(16)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H2,21,22,24)
InChIKeyKZEQZXVZCSSXBF-UHFFFAOYSA-N
XLogP4.51
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951311
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951319
1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951505
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-(2,5-dimethylphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951130
1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea
CID 62311627
1-(2-fluorophenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951349
1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
CID 5122456
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 20951383
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea (CID 20950996) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea is O=C(NCc1cccn1Cc1ccccc1)Nc1ccccc1Cl.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea?
The InChIKey is KZEQZXVZCSSXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c20-17-10-4-5-11-18(17)22-19(24)21-13-16-9-6-12-23(16)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H2,21,22,24).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea has a molecular weight of 339.83 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 20950996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).