1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea

C14H30N2O3 — CID 111507544

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C14H30N2O3/c1-10(6-11(2)17)8-15-13(19)16-9-14(4,5)7-12(3)18/h10-12,17-18H,6-9H2,1-5H3,(H2,15,16,19)
InChIKeyLRIMIUBCSFWXOE-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.49
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea (PubChem CID 111507544) has the molecular formula C14H30N2O3 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
PubChem CID111507544
Molecular FormulaC14H30N2O3
Molecular Weight274.41 g/mol
Exact Mass274.23
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C14H30N2O3/c1-10(6-11(2)17)8-15-13(19)16-9-14(4,5)7-12(3)18/h10-12,17-18H,6-9H2,1-5H3,(H2,15,16,19)
InChIKeyLRIMIUBCSFWXOE-UHFFFAOYSA-N
XLogP1.49
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
CID 111505939
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea
CID 111505764
1-[2-[ethyl(methyl)amino]ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111505352
1-(4-hydroxy-2-methylpentyl)-3-(4-methylpentyl)urea
CID 111454397
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479340
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-[2-(4-chlorophenoxy)propyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111509009
N-(4-hydroxy-2,2-dimethylpentyl)thiomorpholine-4-carboxamide
CID 111507324

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea (CID 111507544) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea is CC(O)CC(C)CNC(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea?
The InChIKey is LRIMIUBCSFWXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O3/c1-10(6-11(2)17)8-15-13(19)16-9-14(4,5)7-12(3)18/h10-12,17-18H,6-9H2,1-5H3,(H2,15,16,19).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea has a molecular weight of 274.41 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea is sourced from PubChem (CID 111507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).