[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C20H31N2O2+ — CID 7344322

IUPAC[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC([NH+]3C[C@H](C)C[C@@H](C)C3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-15-11-16(2)14-22(13-15)18-7-9-21(10-8-18)20(23)17-5-4-6-19(12-17)24-3/h4-6,12,15-16,18H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyACOMVHBPRUSGRJ-HZPDHXFCSA-O
MW331.48 g/mol
LogP1.86
Rot. Bonds3

About [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 7344322) has the molecular formula C20H31N2O2+ and a molecular weight of 331.48 g/mol. Its IUPAC name is [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID7344322
Molecular FormulaC20H31N2O2+
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC([NH+]3C[C@H](C)C[C@@H](C)C3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-15-11-16(2)14-22(13-15)18-7-9-21(10-8-18)20(23)17-5-4-6-19(12-17)24-3/h4-6,12,15-16,18H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyACOMVHBPRUSGRJ-HZPDHXFCSA-O
XLogP1.86
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 7333419
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
CID 3318454
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
[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
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 7344322) is [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC([NH+]3C[C@H](C)C[C@@H](C)C3)CC2)c1.
What is the InChIKey of [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is ACOMVHBPRUSGRJ-HZPDHXFCSA-O. The full InChI is InChI=1S/C20H30N2O2/c1-15-11-16(2)14-22(13-15)18-7-9-21(10-8-18)20(23)17-5-4-6-19(12-17)24-3/h4-6,12,15-16,18H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1.
What are the key properties of [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 331.48 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 7344322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).