1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea

C16H26N2O — CID 78834581

IUPAC1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
SMILESCC(C)CCC(C)NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H26N2O/c1-12(2)10-11-13(3)17-16(19)18-14(4)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyHJWGHVCXNNTYSX-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.87
Rot. Bonds6

About 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea

1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea (PubChem CID 78834581) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
PubChem CID78834581
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
SMILESCC(C)CCC(C)NC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H26N2O/c1-12(2)10-11-13(3)17-16(19)18-14(4)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyHJWGHVCXNNTYSX-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-methylhexan-2-yl)urea
CID 78881535
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
2-amino-N-(5-methylhexan-2-yl)-2-phenylacetamide
CID 43579340
2-(3-methylbutylamino)-N-(1-phenylethyl)acetamide
CID 108997322
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea (CID 78834581) is 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea is CC(C)CCC(C)NC(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea?
The InChIKey is HJWGHVCXNNTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12(2)10-11-13(3)17-16(19)18-14(4)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea?
1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea has a molecular weight of 262.40 g/mol, XLogP of 3.87, 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-(1-phenylethyl)urea is sourced from PubChem (CID 78834581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).