2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone

C16H26ClNO — CID 63395977

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(CCCl)C1
InChIInChI=1S/C16H26ClNO/c17-6-5-12-2-1-7-18(11-12)16(19)10-15-9-13-3-4-14(15)8-13/h12-15H,1-11H2
InChIKeyDNSZSHQKUMQCPK-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.68
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone (PubChem CID 63395977) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
PubChem CID63395977
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(CCCl)C1
InChIInChI=1S/C16H26ClNO/c17-6-5-12-2-1-7-18(11-12)16(19)10-15-9-13-3-4-14(15)8-13/h12-15H,1-11H2
InChIKeyDNSZSHQKUMQCPK-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102978450
N-[[(3R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 98750463
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
CID 63398230
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 127643910
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395212
1-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 126832728
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509915
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 113344037

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone (CID 63395977) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCCC(CCCl)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone?
The InChIKey is DNSZSHQKUMQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c17-6-5-12-2-1-7-18(11-12)16(19)10-15-9-13-3-4-14(15)8-13/h12-15H,1-11H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone has a molecular weight of 283.84 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 63395977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).