1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C18H27N3O3 — CID 60554085

IUPAC1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCCCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C18H27N3O3/c1-3-4-11-24-15-7-8-16(14(2)12-15)20-18(23)19-13-17(22)21-9-5-6-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,19,20,23)
InChIKeyBJAGAEDIWRODGV-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.92
Rot. Bonds7

About 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 60554085) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID60554085
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCCCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C18H27N3O3/c1-3-4-11-24-15-7-8-16(14(2)12-15)20-18(23)19-13-17(22)21-9-5-6-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,19,20,23)
InChIKeyBJAGAEDIWRODGV-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280434
(2R)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280435
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
CID 60554481
1-(2-hydroxyethyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 47326596
1-(4-butoxy-2-methylphenyl)-3-(4-hydroxycyclohexyl)urea
CID 60554326
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55973655
3-amino-N-(4-butoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 119739406
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47749828

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 60554085) is 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is CCCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1.
What is the InChIKey of 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is BJAGAEDIWRODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-4-11-24-15-7-8-16(14(2)12-15)20-18(23)19-13-17(22)21-9-5-6-10-21/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 333.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 60554085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).