azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone

C20H30N2O2 — CID 3796866

IUPACazepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1cccc(CN2CCCC(C(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C20H30N2O2/c1-24-19-10-6-8-17(14-19)15-21-11-7-9-18(16-21)20(23)22-12-4-2-3-5-13-22/h6,8,10,14,18H,2-5,7,9,11-13,15-16H2,1H3
InChIKeyBGQHZTFRCSQMNL-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.31
Rot. Bonds4

About azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone

azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 3796866) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID3796866
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nameazepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1cccc(CN2CCCC(C(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C20H30N2O2/c1-24-19-10-6-8-17(14-19)15-21-11-7-9-18(16-21)20(23)22-12-4-2-3-5-13-22/h6,8,10,14,18H,2-5,7,9,11-13,15-16H2,1H3
InChIKeyBGQHZTFRCSQMNL-UHFFFAOYSA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90484118
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
[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
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone (CID 3796866) is azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone is COc1cccc(CN2CCCC(C(=O)N3CCCCCC3)C2)c1.
What is the InChIKey of azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is BGQHZTFRCSQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-24-19-10-6-8-17(14-19)15-21-11-7-9-18(16-21)20(23)22-12-4-2-3-5-13-22/h6,8,10,14,18H,2-5,7,9,11-13,15-16H2,1H3.
What are the key properties of azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone?
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 330.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 3796866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).