1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride

C13H18ClF2N3O — CID 165430548

IUPAC1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)Nc1c(F)cccc1F
InChIInChI=1S/C13H17F2N3O.ClH/c14-10-4-1-5-11(15)12(10)18-13(19)17-8-9-3-2-6-16-7-9;/h1,4-5,9,16H,2-3,6-8H2,(H2,17,18,19);1H
InChIKeyHDOTWFYESHTTOG-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.51
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride

1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride (PubChem CID 165430548) has the molecular formula C13H18ClF2N3O and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride
PubChem CID165430548
Molecular FormulaC13H18ClF2N3O
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Name1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)Nc1c(F)cccc1F
InChIInChI=1S/C13H17F2N3O.ClH/c14-10-4-1-5-11(15)12(10)18-13(19)17-8-9-3-2-6-16-7-9;/h1,4-5,9,16H,2-3,6-8H2,(H2,17,18,19);1H
InChIKeyHDOTWFYESHTTOG-UHFFFAOYSA-N
XLogP2.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]urea
CID 51892143
1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 165430557
1-(piperidin-3-ylmethyl)-3-pyridin-4-ylurea
CID 117235935
2-fluoro-6-methoxy-N-(piperidin-3-ylmethyl)benzamide
CID 65433806
4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462898
2,6-difluoro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119554934
1-(2-fluorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 60895338
1-(2-phenylethyl)-3-[[(3S)-piperidin-3-yl]methyl]urea;hydrochloride
CID 165429715
3-(2-fluorophenyl)sulfanyl-N-(piperidin-3-ylmethyl)propanamide
CID 119462366
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
4-(phenylcarbamoylamino)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462020

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride (CID 165430548) is 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride is Cl.O=C(NCC1CCCNC1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride?
The InChIKey is HDOTWFYESHTTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O.ClH/c14-10-4-1-5-11(15)12(10)18-13(19)17-8-9-3-2-6-16-7-9;/h1,4-5,9,16H,2-3,6-8H2,(H2,17,18,19);1H.
What are the key properties of 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride?
1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride has a molecular weight of 305.76 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride is sourced from PubChem (CID 165430548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).