[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

C18H25ClN2O — CID 4194603

IUPAC[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1
InChIInChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2
InChIKeyYTTDGPNIVAPBFP-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.56
Rot. Bonds3

About [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 4194603) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID4194603
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1
InChIInChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2
InChIKeyYTTDGPNIVAPBFP-UHFFFAOYSA-N
XLogP3.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (CID 4194603) is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is YTTDGPNIVAPBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-17-8-4-6-15(12-17)13-20-9-5-7-16(14-20)18(22)21-10-2-1-3-11-21/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 320.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 4194603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).