1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea

C16H26N2O2 — CID 11694780

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,13-19)10-6-11-17-15(20)18-12-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H2,17,18,20)
InChIKeyFWLKAXTUDPGWBU-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.33
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea (PubChem CID 11694780) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
PubChem CID11694780
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,13-19)10-6-11-17-15(20)18-12-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H2,17,18,20)
InChIKeyFWLKAXTUDPGWBU-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111505269
1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
CID 111505370
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
N-[3-(2-phenylethylcarbamoylamino)propyl]formamide
CID 108888088
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111506246
1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111474849

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea (CID 11694780) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea is CC(C)(CO)CCCNC(=O)NCCc1ccccc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The InChIKey is FWLKAXTUDPGWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,13-19)10-6-11-17-15(20)18-12-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea has a molecular weight of 278.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 11694780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).