1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea

C16H26N2O2 — CID 111506397

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C16H26N2O2/c1-13-4-6-14(7-5-13)8-10-17-15(20)18-12-16(2,3)9-11-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyNVIKYEXZEXRNGZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.25
Rot. Bonds7

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea (PubChem CID 111506397) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
PubChem CID111506397
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C16H26N2O2/c1-13-4-6-14(7-5-13)8-10-17-15(20)18-12-16(2,3)9-11-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyNVIKYEXZEXRNGZ-UHFFFAOYSA-N
XLogP2.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 111504144
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 111505645
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504992
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891247
3-(4-ethylphenyl)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 103772275
N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
CID 114149427
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504976
1-[2-(4-ethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 3855520

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea (CID 111506397) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea is Cc1ccc(CCNC(=O)NCC(C)(C)CCO)cc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea?
The InChIKey is NVIKYEXZEXRNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-4-6-14(7-5-13)8-10-17-15(20)18-12-16(2,3)9-11-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea has a molecular weight of 278.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 111506397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).