2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C20H30ClN3O4 — CID 120790303

IUPAC2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-26-17-4-2-3-15(13-17)14-18(24)22-7-9-23(10-8-22)20(25)19(21)16-5-11-27-12-6-16;/h2-4,13,16,19H,5-12,14,21H2,1H3;1H
InChIKeyQMOAELXCWRBTJW-UHFFFAOYSA-N
MW411.93 g/mol
LogP1.08
Rot. Bonds5

About 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120790303) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120790303
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-26-17-4-2-3-15(13-17)14-18(24)22-7-9-23(10-8-22)20(25)19(21)16-5-11-27-12-6-16;/h2-4,13,16,19H,5-12,14,21H2,1H3;1H
InChIKeyQMOAELXCWRBTJW-UHFFFAOYSA-N
XLogP1.08
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-methoxy-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 120987692
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
3-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119754911
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
2-amino-N-[1-(3-methoxyphenyl)propan-2-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793315
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119517535
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791673

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120790303) is 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is COc1cccc(CC(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl.
What is the InChIKey of 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is QMOAELXCWRBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-26-17-4-2-3-15(13-17)14-18(24)22-7-9-23(10-8-22)20(25)19(21)16-5-11-27-12-6-16;/h2-4,13,16,19H,5-12,14,21H2,1H3;1H.
What are the key properties of 2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.08, 5 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-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120790303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).