[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone

C15H20ClNO2 — CID 106838977

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1
InChIInChI=1S/C15H20ClNO2/c1-11(16)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)19-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyNJOHPUMLMVKWIS-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.17
Rot. Bonds3

About [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 106838977) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID106838977
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1
InChIInChI=1S/C15H20ClNO2/c1-11(16)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)19-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyNJOHPUMLMVKWIS-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 63397763
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199477
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 106838977) is [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is NJOHPUMLMVKWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(16)12-6-8-17(9-7-12)15(18)13-4-3-5-14(10-13)19-2/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 281.78 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 106838977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).