1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid

C22H34N2O6 — CID 2913614

IUPAC1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
SMILESCOc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-23-19-8-7-17(15-20(19)24-2)16-21-13-9-18(10-14-21)22-11-5-3-4-6-12-22;3-1(4)2(5)6/h7-8,15,18H,3-6,9-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyALKXTEWYOUSMGD-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.70
Rot. Bonds5

About 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid

1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid (PubChem CID 2913614) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
PubChem CID2913614
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
SMILESCOc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-23-19-8-7-17(15-20(19)24-2)16-21-13-9-18(10-14-21)22-11-5-3-4-6-12-22;3-1(4)2(5)6/h7-8,15,18H,3-6,9-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyALKXTEWYOUSMGD-UHFFFAOYSA-N
XLogP2.70
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 163328607
(2R,6R)-4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 756427
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid?
The IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid (CID 2913614) is 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid.
What is the SMILES notation for 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid?
The canonical SMILES for 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid is COc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid?
The InChIKey is ALKXTEWYOUSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2.C2H2O4/c1-23-19-8-7-17(15-20(19)24-2)16-21-13-9-18(10-14-21)22-11-5-3-4-6-12-22;3-1(4)2(5)6/h7-8,15,18H,3-6,9-14,16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid?
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid has a molecular weight of 422.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid is sourced from PubChem (CID 2913614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).