1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea

C23H27N3O — CID 3996330

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H27N3O/c1-18(2)26(23(27)24-21-13-11-19(3)12-14-21)17-22-10-7-15-25(22)16-20-8-5-4-6-9-20/h4-15,18H,16-17H2,1-3H3,(H,24,27)
InChIKeyVBOSEJLXYKLDOC-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.29
Rot. Bonds6

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea (PubChem CID 3996330) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
PubChem CID3996330
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H27N3O/c1-18(2)26(23(27)24-21-13-11-19(3)12-14-21)17-22-10-7-15-25(22)16-20-8-5-4-6-9-20/h4-15,18H,16-17H2,1-3H3,(H,24,27)
InChIKeyVBOSEJLXYKLDOC-UHFFFAOYSA-N
XLogP5.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.29
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-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
CID 4299345
3-(4-methoxyphenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3629424
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42762739
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea (CID 3996330) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea is Cc1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea?
The InChIKey is VBOSEJLXYKLDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-18(2)26(23(27)24-21-13-11-19(3)12-14-21)17-22-10-7-15-25(22)16-20-8-5-4-6-9-20/h4-15,18H,16-17H2,1-3H3,(H,24,27).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea has a molecular weight of 361.49 g/mol, XLogP of 5.29, 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-(4-methylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 3996330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).