1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride

C13H20ClN3O2 — CID 154906200

IUPAC1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
SMILESCl.O=C(NCc1ccccc1)N[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C13H19N3O2.ClH/c17-12-9-14-7-6-11(12)16-13(18)15-8-10-4-2-1-3-5-10;/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H/t11-,12-;/m1./s1
InChIKeyLJVNWEPAUDBWDL-MNMPKAIFSA-N
MW285.77 g/mol
LogP0.63
Rot. Bonds3

About 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride

1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride (PubChem CID 154906200) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
PubChem CID154906200
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
SMILESCl.O=C(NCc1ccccc1)N[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C13H19N3O2.ClH/c17-12-9-14-7-6-11(12)16-13(18)15-8-10-4-2-1-3-5-10;/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H/t11-,12-;/m1./s1
InChIKeyLJVNWEPAUDBWDL-MNMPKAIFSA-N
XLogP0.63
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid
CID 154905170
1-(benzylcarbamoylamino)-N-(3-methylpiperidin-4-yl)cyclopentane-1-carboxamide;hydrochloride
CID 120557905
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-phenylmethoxyphenyl)acetamide;hydrochloride
CID 154897273
N-[(3R,4S)-3-hydroxypiperidin-4-yl]benzamide
CID 15096814
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
1-(benzylcarbamoylamino)-N-pyrrolidin-3-ylcyclopentane-1-carboxamide
CID 119449553
1-(3-azabicyclo[3.1.1]heptan-6-yl)-3-benzylurea
CID 130899357
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733
benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 69314997
1-benzyl-3-(1-piperidin-3-ylethyl)urea
CID 107653393
2-benzylsulfonyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
CID 70708699
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride (CID 154906200) is 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride is Cl.O=C(NCc1ccccc1)N[C@@H]1CCNC[C@H]1O.
What is the InChIKey of 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride?
The InChIKey is LJVNWEPAUDBWDL-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c17-12-9-14-7-6-11(12)16-13(18)15-8-10-4-2-1-3-5-10;/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H/t11-,12-;/m1./s1.
What are the key properties of 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride?
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 154906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).