1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea

C22H30N2O2 — CID 60582881

IUPAC1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H30N2O2/c1-18(2)20-11-13-21(14-12-20)23-22(25)24(15-7-8-16-26-3)17-19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-17H2,1-3H3,(H,23,25)
InChIKeyDSLXCRYCULRJCG-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.27
Rot. Bonds9

About 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea

1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 60582881) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID60582881
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H30N2O2/c1-18(2)20-11-13-21(14-12-20)23-22(25)24(15-7-8-16-26-3)17-19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-17H2,1-3H3,(H,23,25)
InChIKeyDSLXCRYCULRJCG-UHFFFAOYSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067
1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60583091
1-benzyl-3-phenyl-1-propylurea
CID 78786424
1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42657083
1-(2-morpholin-4-ylethyl)-1-[(4-phenylmethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42698254
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea (CID 60582881) is 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea is COCCCCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is DSLXCRYCULRJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-18(2)20-11-13-21(14-12-20)23-22(25)24(15-7-8-16-26-3)17-19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-17H2,1-3H3,(H,23,25).
What are the key properties of 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea?
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 354.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 60582881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).