[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

C18H20ClN3O — CID 143151043

IUPAC[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC(CCc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O/c19-16-4-1-3-15(13-16)6-5-14-7-11-22(12-8-14)18(23)17-20-9-2-10-21-17/h1-4,9-10,13-14H,5-8,11-12H2
InChIKeyCAGMADPWLBPBBS-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.62
Rot. Bonds4

About [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 143151043) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID143151043
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC(CCc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O/c19-16-4-1-3-15(13-16)6-5-14-7-11-22(12-8-14)18(23)17-20-9-2-10-21-17/h1-4,9-10,13-14H,5-8,11-12H2
InChIKeyCAGMADPWLBPBBS-UHFFFAOYSA-N
XLogP3.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 42159544
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
N-[(3-chlorophenyl)methyl]-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
CID 56702414
[2-(difluoromethylsulfanyl)-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 55479260
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135095407
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
pyridin-3-yl-[4-[2-[2-(pyridin-2-ylamino)-4-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 124975186
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 143151043) is [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCC(CCc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is CAGMADPWLBPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c19-16-4-1-3-15(13-16)6-5-14-7-11-22(12-8-14)18(23)17-20-9-2-10-21-17/h1-4,9-10,13-14H,5-8,11-12H2.
What are the key properties of [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
[4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 329.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 143151043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).