1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea

C16H26N2O — CID 78833745

IUPAC1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)NC(C)CCC(C)C
InChIInChI=1S/C16H26N2O/c1-12(2)9-10-14(4)18-16(19)17-11-15-8-6-5-7-13(15)3/h5-8,12,14H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyAPASRJWQUFCQFT-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.62
Rot. Bonds6

About 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea

1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea (PubChem CID 78833745) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
PubChem CID78833745
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)NC(C)CCC(C)C
InChIInChI=1S/C16H26N2O/c1-12(2)9-10-14(4)18-16(19)17-11-15-8-6-5-7-13(15)3/h5-8,12,14H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyAPASRJWQUFCQFT-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(5-methylhexan-2-yl)urea
CID 78833839
1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 60595540
3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
CID 108897239
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
N'-butan-2-yl-N-[(2-methylphenyl)methyl]oxamide
CID 17201961
N-[(2-methylphenyl)methyl]-N'-(2-methylpropyl)propanediamide
CID 108941562
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
1-(5-methylhexan-2-yl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 112828675
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
2-acetamido-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 17395399
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea?
The IUPAC name of 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea (CID 78833745) is 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea is Cc1ccccc1CNC(=O)NC(C)CCC(C)C.
What is the InChIKey of 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea?
The InChIKey is APASRJWQUFCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12(2)9-10-14(4)18-16(19)17-11-15-8-6-5-7-13(15)3/h5-8,12,14H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea?
1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea has a molecular weight of 262.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 78833745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).