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

C17H28N2O — CID 108897239

IUPAC3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
SMILESCc1ccccc1CNC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)11-19(12-14(3)4)17(20)18-10-16-9-7-6-8-15(16)5/h6-9,13-14H,10-12H2,1-5H3,(H,18,20)
InChIKeyKEOCSJJORGEXOU-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.82
Rot. Bonds6

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

3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea (PubChem CID 108897239) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
PubChem CID108897239
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
SMILESCc1ccccc1CNC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C17H28N2O/c1-13(2)11-19(12-14(3)4)17(20)18-10-16-9-7-6-8-15(16)5/h6-9,13-14H,10-12H2,1-5H3,(H,18,20)
InChIKeyKEOCSJJORGEXOU-UHFFFAOYSA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
1-ethyl-1-(2-hydroxyethyl)-3-[(2-methylphenyl)methyl]urea
CID 108897193
1-methyl-3-[(2-methylphenyl)methyl]-1-(1-phenylethyl)urea
CID 86914055
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
CID 78833745
N-[(2-methylphenyl)methyl]-N'-(2-methylpropyl)propanediamide
CID 108941562
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
3-[(E)-2-(2-methylphenyl)ethenyl]-1,1-bis(2-methylpropyl)urea
CID 108903693
2-[3-(2-methylphenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63064470
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-[methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913207

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea?
The IUPAC name of 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea (CID 108897239) is 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea is Cc1ccccc1CNC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea?
The InChIKey is KEOCSJJORGEXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)11-19(12-14(3)4)17(20)18-10-16-9-7-6-8-15(16)5/h6-9,13-14H,10-12H2,1-5H3,(H,18,20).
What are the key properties of 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea?
3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea has a molecular weight of 276.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea is sourced from PubChem (CID 108897239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).