1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea

C17H35N3O2 — CID 111503992

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C17H35N3O2/c1-16(2,14-21)9-8-10-18-15(22)19-13-17(3,4)20-11-6-5-7-12-20/h21H,5-14H2,1-4H3,(H2,18,19,22)
InChIKeyAXFSJNYZVZLYJB-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.35
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea (PubChem CID 111503992) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
PubChem CID111503992
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C17H35N3O2/c1-16(2,14-21)9-8-10-18-15(22)19-13-17(3,4)20-11-6-5-7-12-20/h21H,5-14H2,1-4H3,(H2,18,19,22)
InChIKeyAXFSJNYZVZLYJB-UHFFFAOYSA-N
XLogP2.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.35
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-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
1-(2-hydroxy-2,3-dimethylbutyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 111120835
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 111618380
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 111453991
1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 55684161
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 110911642
N-(2-methyl-2-piperidin-1-ylpropyl)-2-methylsulfanylacetamide
CID 78785728
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97090583
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methylcyclohexyl)urea
CID 111503873
1-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-2-pyrrolidin-1-ylpropyl)urea
CID 110622524
1-[1-(1-cyclobutylpiperidin-3-yl)ethyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 110028311
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea (CID 111503992) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea is CC(C)(CO)CCCNC(=O)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea?
The InChIKey is AXFSJNYZVZLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-16(2,14-21)9-8-10-18-15(22)19-13-17(3,4)20-11-6-5-7-12-20/h21H,5-14H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea has a molecular weight of 313.49 g/mol, XLogP of 2.35, 8 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-methyl-2-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 111503992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).