1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea

C16H33N3O2 — CID 111338291

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(C(C)CNC(=O)NCC(O)C(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-12-6-8-19(9-7-12)13(2)10-17-15(21)18-11-14(20)16(3,4)5/h12-14,20H,6-11H2,1-5H3,(H2,17,18,21)
InChIKeyHAPIDABWXVJATI-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.81
Rot. Bonds5

About 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea

1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 111338291) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID111338291
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(C(C)CNC(=O)NCC(O)C(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-12-6-8-19(9-7-12)13(2)10-17-15(21)18-11-14(20)16(3,4)5/h12-14,20H,6-11H2,1-5H3,(H2,17,18,21)
InChIKeyHAPIDABWXVJATI-UHFFFAOYSA-N
XLogP1.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 110910267
1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 111505364
1-(1-methylpiperidin-4-yl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 95681890
2-(methylamino)-N-[2-(4-methylpiperidin-1-yl)propyl]acetamide
CID 120704077
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
tert-butyl 4-[2-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 110620686
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 95178018
1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 97240369
N-[2-(4-methylpiperidin-1-yl)propyl]morpholine-2-carboxamide;dihydrochloride
CID 119866591
methyl N-[4-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]phenyl]carbamate
CID 95154757
7-amino-N-[2-(4-methylpiperidin-1-yl)propyl]heptanamide;dihydrochloride
CID 119866531
4-methyl-N-(2-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 115589370

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea (CID 111338291) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea is CC1CCN(C(C)CNC(=O)NCC(O)C(C)(C)C)CC1.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is HAPIDABWXVJATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-12-6-8-19(9-7-12)13(2)10-17-15(21)18-11-14(20)16(3,4)5/h12-14,20H,6-11H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 299.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 111338291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).