2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride

C22H28ClN3O2 — CID 120667469

IUPAC2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C(N)c3ccc(C)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-3-17-6-10-19(11-7-17)21(26)24-12-14-25(15-13-24)22(27)20(23)18-8-4-16(2)5-9-18;/h4-11,20H,3,12-15,23H2,1-2H3;1H
InChIKeyRBESUVQWQRUUDQ-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.96
Rot. Bonds4

About 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride

2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride (PubChem CID 120667469) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
PubChem CID120667469
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C(N)c3ccc(C)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-3-17-6-10-19(11-7-17)21(26)24-12-14-25(15-13-24)22(27)20(23)18-8-4-16(2)5-9-18;/h4-11,20H,3,12-15,23H2,1-2H3;1H
InChIKeyRBESUVQWQRUUDQ-UHFFFAOYSA-N
XLogP2.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668146
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
2-amino-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120668170
2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667079
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
(2R)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-methoxybutan-1-one
CID 94795992
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-amino-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667526
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride (CID 120667469) is 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride is CCc1ccc(C(=O)N2CCN(C(=O)C(N)c3ccc(C)cc3)CC2)cc1.Cl.
What is the InChIKey of 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride?
The InChIKey is RBESUVQWQRUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-3-17-6-10-19(11-7-17)21(26)24-12-14-25(15-13-24)22(27)20(23)18-8-4-16(2)5-9-18;/h4-11,20H,3,12-15,23H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride?
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).