1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea

C15H21ClFN3O2 — CID 111116918

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H21ClFN3O2/c16-14-8-12(17)4-3-11(14)9-20-6-1-2-13(10-20)19-15(22)18-5-7-21/h3-4,8,13,21H,1-2,5-7,9-10H2,(H2,18,19,22)
InChIKeyIDAUWTKTCXZQGF-UHFFFAOYSA-N
MW329.80 g/mol
LogP1.74
Rot. Bonds5

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea (PubChem CID 111116918) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
PubChem CID111116918
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H21ClFN3O2/c16-14-8-12(17)4-3-11(14)9-20-6-1-2-13(10-20)19-15(22)18-5-7-21/h3-4,8,13,21H,1-2,5-7,9-10H2,(H2,18,19,22)
InChIKeyIDAUWTKTCXZQGF-UHFFFAOYSA-N
XLogP1.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 146136430
(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 119884082
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
CID 86937585
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
CID 119884077
(2S,5R)-5-(aminomethyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
6-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122053759
6-chloro-4-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidine-2,4,5-triamine
CID 154877268
N-(2-aminoethyl)-1-[(2-chloro-4-fluorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916869
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119884069
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetamide
CID 86936262

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea (CID 111116918) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NC1CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is IDAUWTKTCXZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c16-14-8-12(17)4-3-11(14)9-20-6-1-2-13(10-20)19-15(22)18-5-7-21/h3-4,8,13,21H,1-2,5-7,9-10H2,(H2,18,19,22).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 329.80 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 111116918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).