1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea

C16H26N2O2 — CID 111506589

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea
SMILESCc1ccc(C(C)CNC(=O)NCC(C)CCO)cc1
InChIInChI=1S/C16H26N2O2/c1-12-4-6-15(7-5-12)14(3)11-18-16(20)17-10-13(2)8-9-19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyCSLIOGIAIMMOPM-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.42
Rot. Bonds7

About 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea

1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea (PubChem CID 111506589) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea
PubChem CID111506589
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea
SMILESCc1ccc(C(C)CNC(=O)NCC(C)CCO)cc1
InChIInChI=1S/C16H26N2O2/c1-12-4-6-15(7-5-12)14(3)11-18-16(20)17-10-13(2)8-9-19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyCSLIOGIAIMMOPM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
CID 111439069
1-(4-hydroxy-2-methylbutyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 111503985
2-amino-2-(4-methylphenyl)-N-[2-(4-methylphenyl)propyl]acetamide
CID 120668682
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
4-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 82014749
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
1-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111508335
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820
1-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-(2-methoxyethyl)urea
CID 90536676
1-ethyl-3-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]urea
CID 90536671
1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea (CID 111506589) is 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea is Cc1ccc(C(C)CNC(=O)NCC(C)CCO)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea?
The InChIKey is CSLIOGIAIMMOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-4-6-15(7-5-12)14(3)11-18-16(20)17-10-13(2)8-9-19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea has a molecular weight of 278.40 g/mol, XLogP of 2.42, 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-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea is sourced from PubChem (CID 111506589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).