1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea

C13H28N2O2 — CID 111933174

IUPAC1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
SMILESCCC(CO)NC(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-6-11(8-16)15-12(17)14-9-13(4,5)7-10(2)3/h10-11,16H,6-9H2,1-5H3,(H2,14,15,17)
InChIKeyLYXLZIMHMJRFBR-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.13
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea

1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea (PubChem CID 111933174) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
PubChem CID111933174
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
SMILESCCC(CO)NC(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-6-11(8-16)15-12(17)14-9-13(4,5)7-10(2)3/h10-11,16H,6-9H2,1-5H3,(H2,14,15,17)
InChIKeyLYXLZIMHMJRFBR-UHFFFAOYSA-N
XLogP2.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-(1-hydroxybutan-2-yl)-3-methylurea
CID 115279269
1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
CID 111120801
1-(1-hydroxybutan-2-yl)-3-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 110922244
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
(2S)-2-(2,2-dimethylbutylcarbamoylamino)propanoic acid
CID 103463188
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
4-hydroxy-N-(2,2,4-trimethylpentyl)butanamide
CID 115163175
(2S)-2-amino-N-(2,2,4-trimethylpentyl)propanamide;hydrochloride
CID 119344448
methyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142651
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
N-[(2R)-1-hydroxybutan-2-yl]-2-methylbutanamide
CID 103919845

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea (CID 111933174) is 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea is CCC(CO)NC(=O)NCC(C)(C)CC(C)C.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea?
The InChIKey is LYXLZIMHMJRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-6-11(8-16)15-12(17)14-9-13(4,5)7-10(2)3/h10-11,16H,6-9H2,1-5H3,(H2,14,15,17).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea?
1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea has a molecular weight of 244.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 111933174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).