(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

C19H30ClN3O4 — CID 119710221

IUPAC(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)c1.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-13(2)9-17(20)19(24)22-7-5-21(6-8-22)18(23)14-10-15(25-3)12-16(11-14)26-4;/h10-13,17H,5-9,20H2,1-4H3;1H/t17-;/m0./s1
InChIKeyFPXYBHUKPVPPRC-LMOVPXPDSA-N
MW399.92 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119710221) has the molecular formula C19H30ClN3O4 and a molecular weight of 399.92 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119710221
Molecular FormulaC19H30ClN3O4
Molecular Weight399.92 g/mol
Exact Mass399.19
IUPAC Name(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)c1.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-13(2)9-17(20)19(24)22-7-5-21(6-8-22)18(23)14-10-15(25-3)12-16(11-14)26-4;/h10-13,17H,5-9,20H2,1-4H3;1H/t17-;/m0./s1
InChIKeyFPXYBHUKPVPPRC-LMOVPXPDSA-N
XLogP1.78
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667079
(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
(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
3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949482
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119710221) is (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is COc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@@H](N)CC(C)C)CC2)c1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is FPXYBHUKPVPPRC-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H29N3O4.ClH/c1-13(2)9-17(20)19(24)22-7-5-21(6-8-22)18(23)14-10-15(25-3)12-16(11-14)26-4;/h10-13,17H,5-9,20H2,1-4H3;1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119710221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).