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

C20H30ClN3O4 — CID 120788661

IUPAC2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)ccc1C.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-14-3-4-16(13-17(14)26-2)19(24)22-7-9-23(10-8-22)20(25)18(21)15-5-11-27-12-6-15;/h3-4,13,15,18H,5-12,21H2,1-2H3;1H
InChIKeyALXCNVJQTYKBEJ-UHFFFAOYSA-N
MW411.93 g/mol
LogP1.46
Rot. Bonds4

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

2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120788661) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120788661
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)ccc1C.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-14-3-4-16(13-17(14)26-2)19(24)22-7-9-23(10-8-22)20(25)18(21)15-5-11-27-12-6-15;/h3-4,13,15,18H,5-12,21H2,1-2H3;1H
InChIKeyALXCNVJQTYKBEJ-UHFFFAOYSA-N
XLogP1.46
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786261
2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
CID 120790062
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796728
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;hydrochloride
CID 119736799
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120788661) is 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is COc1cc(C(=O)N2CCN(C(=O)C(N)C3CCOCC3)CC2)ccc1C.Cl.
What is the InChIKey of 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is ALXCNVJQTYKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-14-3-4-16(13-17(14)26-2)19(24)22-7-9-23(10-8-22)20(25)18(21)15-5-11-27-12-6-15;/h3-4,13,15,18H,5-12,21H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120788661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).