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

C22H24ClN3O — CID 42762830

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O/c1-17(2)26(22(27)24-20-11-6-10-19(23)14-20)16-21-12-7-13-25(21)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,24,27)
InChIKeyGCMVPKUIVBJXDD-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.63
Rot. Bonds6

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

1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea (PubChem CID 42762830) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
PubChem CID42762830
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O/c1-17(2)26(22(27)24-20-11-6-10-19(23)14-20)16-21-12-7-13-25(21)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,24,27)
InChIKeyGCMVPKUIVBJXDD-UHFFFAOYSA-N
XLogP5.63
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 3915867
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
CID 4299345
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
CID 3642536
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4263807
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea (CID 42762830) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea is CC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea?
The InChIKey is GCMVPKUIVBJXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-17(2)26(22(27)24-20-11-6-10-19(23)14-20)16-21-12-7-13-25(21)15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,24,27).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea has a molecular weight of 381.91 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 42762830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).