1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea

C25H31N3O — CID 3915867

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N3O/c1-19(2)22-12-14-23(15-13-22)26-25(29)28(20(3)4)18-24-11-8-16-27(24)17-21-9-6-5-7-10-21/h5-16,19-20H,17-18H2,1-4H3,(H,26,29)
InChIKeyJBYLRUBHKRKYCB-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.10
Rot. Bonds7

About 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea

1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (PubChem CID 3915867) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
PubChem CID3915867
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N3O/c1-19(2)22-12-14-23(15-13-22)26-25(29)28(20(3)4)18-24-11-8-16-27(24)17-21-9-6-5-7-10-21/h5-16,19-20H,17-18H2,1-4H3,(H,26,29)
InChIKeyJBYLRUBHKRKYCB-UHFFFAOYSA-N
XLogP6.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
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
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
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
3-(4-methoxyphenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3629424
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
N-[(1-benzylpyrrol-2-yl)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 810205
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (CID 3915867) is 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The InChIKey is JBYLRUBHKRKYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-19(2)22-12-14-23(15-13-22)26-25(29)28(20(3)4)18-24-11-8-16-27(24)17-21-9-6-5-7-10-21/h5-16,19-20H,17-18H2,1-4H3,(H,26,29).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 389.54 g/mol, XLogP of 6.10, 7 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]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 3915867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).