1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea

C16H24N2O — CID 113213956

IUPAC1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
SMILESCCCCNC(=O)NCC1(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O/c1-3-4-11-17-15(19)18-12-16(9-10-16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyMFPUPOYIWNKHQT-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.13
Rot. Bonds6

About 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea

1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea (PubChem CID 113213956) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
PubChem CID113213956
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
SMILESCCCCNC(=O)NCC1(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O/c1-3-4-11-17-15(19)18-12-16(9-10-16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyMFPUPOYIWNKHQT-UHFFFAOYSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
CID 78885818
1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3-propylurea
CID 113214568
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 113214301
1-(2,6-dimethylphenyl)-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113214053
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-(4-bromophenyl)-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113214075
1-[4-(diethylamino)phenyl]-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113214100
N-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidine-1-carboxamide
CID 113213961
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 113214060
ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
CID 112806288
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea (CID 113213956) is 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea is CCCCNC(=O)NCC1(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea?
The InChIKey is MFPUPOYIWNKHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-11-17-15(19)18-12-16(9-10-16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea?
1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea has a molecular weight of 260.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 113213956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).