1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea

C18H30N2O3 — CID 111474849

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
SMILESCC(C)(CO)CCCNC(=O)Nc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-15-10-7-6-9-14(15)20-16(22)19-12-8-11-18(4,5)13-21/h6-7,9-10,21H,8,11-13H2,1-5H3,(H2,19,20,22)
InChIKeyMHCROQPDNLNTDT-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.78
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea (PubChem CID 111474849) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
PubChem CID111474849
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
SMILESCC(C)(CO)CCCNC(=O)Nc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-15-10-7-6-9-14(15)20-16(22)19-12-8-11-18(4,5)13-21/h6-7,9-10,21H,8,11-13H2,1-5H3,(H2,19,20,22)
InChIKeyMHCROQPDNLNTDT-UHFFFAOYSA-N
XLogP3.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111412090
1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111472690
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111926481
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
1-(3-hydroxypropyl)-3-(2-propoxyphenyl)urea
CID 110890857
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea (CID 111474849) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea is CC(C)(CO)CCCNC(=O)Nc1ccccc1OC(C)(C)C.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea?
The InChIKey is MHCROQPDNLNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2,3)23-15-10-7-6-9-14(15)20-16(22)19-12-8-11-18(4,5)13-21/h6-7,9-10,21H,8,11-13H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea has a molecular weight of 322.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea is sourced from PubChem (CID 111474849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).