1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride

C20H33ClN2O — CID 163326473

IUPAC1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
SMILESCCOc1ccccc1CN1CCC(N2CCCCCC2)CC1.Cl
InChIInChI=1S/C20H32N2O.ClH/c1-2-23-20-10-6-5-9-18(20)17-21-15-11-19(12-16-21)22-13-7-3-4-8-14-22;/h5-6,9-10,19H,2-4,7-8,11-17H2,1H3;1H
InChIKeyKOEVEMQQBLYWNB-UHFFFAOYSA-N
MW352.95 g/mol
LogP4.35
Rot. Bonds5

About 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride

1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride (PubChem CID 163326473) has the molecular formula C20H33ClN2O and a molecular weight of 352.95 g/mol. Its IUPAC name is 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
PubChem CID163326473
Molecular FormulaC20H33ClN2O
Molecular Weight352.95 g/mol
Exact Mass352.23
IUPAC Name1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
SMILESCCOc1ccccc1CN1CCC(N2CCCCCC2)CC1.Cl
InChIInChI=1S/C20H32N2O.ClH/c1-2-23-20-10-6-5-9-18(20)17-21-15-11-19(12-16-21)22-13-7-3-4-8-14-22;/h5-6,9-10,19H,2-4,7-8,11-17H2,1H3;1H
InChIKeyKOEVEMQQBLYWNB-UHFFFAOYSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-3-[2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 77081544
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
CID 24736584
1-[(2-ethoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107408415
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
4-[(2-ethoxyphenyl)methyl]-1,4-diazabicyclo[3.2.1]octane
CID 154772261
1-[2-(2-ethoxyphenyl)ethyl]piperidine
CID 21117435
(5R)-9-[(2-ethoxyphenyl)methyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 124980177
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962
3-[[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381460
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride?
The IUPAC name of 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride (CID 163326473) is 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride.
What is the SMILES notation for 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride?
The canonical SMILES for 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride is CCOc1ccccc1CN1CCC(N2CCCCCC2)CC1.Cl.
What is the InChIKey of 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride?
The InChIKey is KOEVEMQQBLYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O.ClH/c1-2-23-20-10-6-5-9-18(20)17-21-15-11-19(12-16-21)22-13-7-3-4-8-14-22;/h5-6,9-10,19H,2-4,7-8,11-17H2,1H3;1H.
What are the key properties of 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride?
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride has a molecular weight of 352.95 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride is sourced from PubChem (CID 163326473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).