1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C25H31N3O2 — CID 4552615

IUPAC1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H31N3O2/c1-4-5-15-28(25(29)26-22-12-8-14-24(17-22)30-3)19-23-13-9-16-27(23)18-21-11-7-6-10-20(21)2/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,26,29)
InChIKeyDZQUIPIXCYBYTO-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.69
Rot. Bonds9

About 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4552615) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID4552615
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H31N3O2/c1-4-5-15-28(25(29)26-22-12-8-14-24(17-22)30-3)19-23-13-9-16-27(23)18-21-11-7-6-10-20(21)2/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,26,29)
InChIKeyDZQUIPIXCYBYTO-UHFFFAOYSA-N
XLogP5.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4285043
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CID 4574835
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
2,6-dimethoxy-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5039789
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4552615) is 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is DZQUIPIXCYBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-5-15-28(25(29)26-22-12-8-14-24(17-22)30-3)19-23-13-9-16-27(23)18-21-11-7-6-10-20(21)2/h6-14,16-17H,4-5,15,18-19H2,1-3H3,(H,26,29).
What are the key properties of 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 405.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4552615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).