(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one

C19H29N3O2 — CID 119730005

IUPAC(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O2/c1-4-15-5-7-16(8-6-15)18(23)21-9-11-22(12-10-21)19(24)17(20)13-14(2)3/h5-8,14,17H,4,9-13,20H2,1-3H3/t17-/m0/s1
InChIKeyXRVAKJSMMBZCIH-KRWDZBQOSA-N
MW331.46 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one

(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 119730005) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
PubChem CID119730005
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
SMILESCCc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O2/c1-4-15-5-7-16(8-6-15)18(23)21-9-11-22(12-10-21)19(24)17(20)13-14(2)3/h5-8,14,17H,4,9-13,20H2,1-3H3/t17-/m0/s1
InChIKeyXRVAKJSMMBZCIH-KRWDZBQOSA-N
XLogP1.91
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667469
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
(2R)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-methoxybutan-1-one
CID 94795992
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119710221
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
CID 63337287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one (CID 119730005) is (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one is CCc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is XRVAKJSMMBZCIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-15-5-7-16(8-6-15)18(23)21-9-11-22(12-10-21)19(24)17(20)13-14(2)3/h5-8,14,17H,4,9-13,20H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 119730005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).