2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride

C28H41ClN4O2 — CID 174210783

IUPAC2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride
SMILESCOc1ccccc1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3C)CC2)CC1.Cl
InChIInChI=1S/C28H40N4O2.ClH/c1-22-7-3-4-8-23(22)11-14-30-15-12-24(13-16-30)27(29)28(33)32-19-17-31(18-20-32)21-25-9-5-6-10-26(25)34-2;/h3-10,24,27H,11-21,29H2,1-2H3;1H
InChIKeyQZZAYCNXLQYDER-UHFFFAOYSA-N
MW501.12 g/mol
LogP3.35
Rot. Bonds8

About 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride

2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride (PubChem CID 174210783) has the molecular formula C28H41ClN4O2 and a molecular weight of 501.12 g/mol. Its IUPAC name is 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride
PubChem CID174210783
Molecular FormulaC28H41ClN4O2
Molecular Weight501.12 g/mol
Exact Mass500.29
IUPAC Name2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride
SMILESCOc1ccccc1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3C)CC2)CC1.Cl
InChIInChI=1S/C28H40N4O2.ClH/c1-22-7-3-4-8-23(22)11-14-30-15-12-24(13-16-30)27(29)28(33)32-19-17-31(18-20-32)21-25-9-5-6-10-26(25)34-2;/h3-10,24,27H,11-21,29H2,1-2H3;1H
InChIKeyQZZAYCNXLQYDER-UHFFFAOYSA-N
XLogP3.35
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.12
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 170962325
2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
CID 174213041
(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882422
4-[(2-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)piperazine-1-carboxamide
CID 121498652
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791673
(2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
CID 177236812
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882305
2-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 176882447
2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate
CID 174210288

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride (CID 174210783) is 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride is COc1ccccc1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3C)CC2)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride?
The InChIKey is QZZAYCNXLQYDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2.ClH/c1-22-7-3-4-8-23(22)11-14-30-15-12-24(13-16-30)27(29)28(33)32-19-17-31(18-20-32)21-25-9-5-6-10-26(25)34-2;/h3-10,24,27H,11-21,29H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride?
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride has a molecular weight of 501.12 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 174210783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).