(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one

C18H27N3O2 — CID 119708731

IUPAC(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-13(2)12-16(19)18(23)21-10-8-20(9-11-21)17(22)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12,19H2,1-3H3/t16-/m0/s1
InChIKeyUNDORYKDJNJUAS-INIZCTEOSA-N
MW317.43 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 119708731) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
PubChem CID119708731
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-13(2)12-16(19)18(23)21-10-8-20(9-11-21)17(22)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12,19H2,1-3H3/t16-/m0/s1
InChIKeyUNDORYKDJNJUAS-INIZCTEOSA-N
XLogP1.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
(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-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119710221
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one (CID 119708731) is (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UNDORYKDJNJUAS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)12-16(19)18(23)21-10-8-20(9-11-21)17(22)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12,19H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 119708731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).