1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea

C17H28N2O2 — CID 109389617

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-12(2)15(20)17(4,5)11-18-16(21)19-13(3)14-9-7-6-8-10-14/h6-10,12-13,15,20H,11H2,1-5H3,(H2,18,19,21)
InChIKeyRVZSHSMWRGVWKM-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.09
Rot. Bonds6

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea (PubChem CID 109389617) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
PubChem CID109389617
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2O2/c1-12(2)15(20)17(4,5)11-18-16(21)19-13(3)14-9-7-6-8-10-14/h6-10,12-13,15,20H,11H2,1-5H3,(H2,18,19,21)
InChIKeyRVZSHSMWRGVWKM-UHFFFAOYSA-N
XLogP3.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326681
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
CID 109389686
4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
CID 109380932
N-(3-hydroxy-2,2,4-trimethylpentyl)-N'-phenyloxamide
CID 109380534
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(1-phenylethyl)urea
CID 111478738
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
1-[2-(dimethylamino)phenyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388887
1-(2-hydroxypentyl)-3-(1-phenylethyl)urea
CID 111337741

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea (CID 109389617) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea is CC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea?
The InChIKey is RVZSHSMWRGVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)15(20)17(4,5)11-18-16(21)19-13(3)14-9-7-6-8-10-14/h6-10,12-13,15,20H,11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 109389617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).