3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea

C17H35N3O2 — CID 111507577

IUPAC3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)CCC1CCCCN1C
InChIInChI=1S/C17H35N3O2/c1-14(21)12-17(2,3)13-18-16(22)20(5)11-9-15-8-6-7-10-19(15)4/h14-15,21H,6-13H2,1-5H3,(H,18,22)
InChIKeyGMKSHOVBBAYGSE-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.30
Rot. Bonds7

About 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea (PubChem CID 111507577) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea
PubChem CID111507577
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)CCC1CCCCN1C
InChIInChI=1S/C17H35N3O2/c1-14(21)12-17(2,3)13-18-16(22)20(5)11-9-15-8-6-7-10-19(15)4/h14-15,21H,6-13H2,1-5H3,(H,18,22)
InChIKeyGMKSHOVBBAYGSE-UHFFFAOYSA-N
XLogP2.30
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea with MolForge

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Related Compounds

(2S)-2-amino-N,3,3-trimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butanamide;dihydrochloride
CID 119894079
(2S)-2-amino-N,3-dimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butanamide
CID 119894084
N-(4-hydroxy-2,2-dimethylpentyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 111507392
N-(4-hydroxy-2,2-dimethylpentyl)-1-propanoylpiperidine-2-carboxamide
CID 111480417
3-[tert-butyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]propanoic acid
CID 54926001
2-[2-(1-methylpiperidin-2-yl)ethyl-propan-2-ylamino]acetic acid
CID 60838965
(2S)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 119894086
3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79319597
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
ethyl 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]propanoate
CID 62012811
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479340
(2R)-N-(4-methylcyclohexyl)-2-[methyl-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]amino]propanamide
CID 124781667

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea?
The IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea (CID 111507577) is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea is CC(O)CC(C)(C)CNC(=O)N(C)CCC1CCCCN1C.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea?
The InChIKey is GMKSHOVBBAYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-14(21)12-17(2,3)13-18-16(22)20(5)11-9-15-8-6-7-10-19(15)4/h14-15,21H,6-13H2,1-5H3,(H,18,22).
What are the key properties of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea?
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea has a molecular weight of 313.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]urea is sourced from PubChem (CID 111507577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).