[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

C20H30N2O3 — CID 756481

IUPAC[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](C(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-9-8-16(13-19(18)25-2)14-21-10-6-7-17(15-21)20(23)22-11-4-3-5-12-22/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyZGLRROFWFAWUDX-KRWDZBQOSA-N
MW346.47 g/mol
LogP2.93
Rot. Bonds5

About [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 756481) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID756481
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](C(=O)N3CCCCC3)C2)cc1OC
InChIInChI=1S/C20H30N2O3/c1-24-18-9-8-16(13-19(18)25-2)14-21-10-6-7-17(15-21)20(23)22-11-4-3-5-12-22/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyZGLRROFWFAWUDX-KRWDZBQOSA-N
XLogP2.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
piperidin-1-yl-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone;hydrochloride
CID 163326491
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 1293873
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (CID 756481) is [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is COc1ccc(CN2CCC[C@H](C(=O)N3CCCCC3)C2)cc1OC.
What is the InChIKey of [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ZGLRROFWFAWUDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-18-9-8-16(13-19(18)25-2)14-21-10-6-7-17(15-21)20(23)22-11-4-3-5-12-22/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 346.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 756481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).