1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea

C15H24N2O — CID 55683695

IUPAC1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)NCCC(C)(C)C
InChIInChI=1S/C15H24N2O/c1-12-7-5-6-8-13(12)11-17-14(18)16-10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyRPRMHTVKJKFDHC-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.23
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea

1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea (PubChem CID 55683695) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
PubChem CID55683695
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)NCCC(C)(C)C
InChIInChI=1S/C15H24N2O/c1-12-7-5-6-8-13(12)11-17-14(18)16-10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyRPRMHTVKJKFDHC-UHFFFAOYSA-N
XLogP3.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 60595877
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
4-methyl-4-[(2-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 62048340
1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974267
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
1-[(2-ethoxyphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108877424
N-[4-[(2-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108897103

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea (CID 55683695) is 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea is Cc1ccccc1CNC(=O)NCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea?
The InChIKey is RPRMHTVKJKFDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12-7-5-6-8-13(12)11-17-14(18)16-10-9-15(2,3)4/h5-8H,9-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea?
1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea has a molecular weight of 248.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 55683695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).