1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea

C19H30N2O3 — CID 46762304

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
SMILESCCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C19H30N2O3/c1-3-4-12-24-17-11-10-15(13-18(17)23-2)14-20-19(22)21-16-8-6-5-7-9-16/h10-11,13,16H,3-9,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyMDIPOURTBNSMBF-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.01
Rot. Bonds8

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea (PubChem CID 46762304) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
PubChem CID46762304
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
SMILESCCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C19H30N2O3/c1-3-4-12-24-17-11-10-15(13-18(17)23-2)14-20-19(22)21-16-8-6-5-7-9-16/h10-11,13,16H,3-9,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyMDIPOURTBNSMBF-UHFFFAOYSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.01
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

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882710
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22686669
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
1-cyclododecyl-3-[(4-ethoxyphenyl)methyl]urea
CID 108884395
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-acetamido-2-cyclopentyl-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 55635162

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea (CID 46762304) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea is CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea?
The InChIKey is MDIPOURTBNSMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-3-4-12-24-17-11-10-15(13-18(17)23-2)14-20-19(22)21-16-8-6-5-7-9-16/h10-11,13,16H,3-9,12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea?
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea has a molecular weight of 334.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea is sourced from PubChem (CID 46762304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).