2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

C17H28ClN3O2 — CID 18545089

IUPAC2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1ccc(N2CCN(C(=O)C(N)CC(C)C)CC2)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-13(2)12-16(18)17(21)20-10-8-19(9-11-20)14-4-6-15(22-3)7-5-14;/h4-7,13,16H,8-12,18H2,1-3H3;1H
InChIKeyDDYTXPCSSKHCQU-UHFFFAOYSA-N
MW341.88 g/mol
LogP2.14
Rot. Bonds5

About 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride

2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 18545089) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID18545089
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOc1ccc(N2CCN(C(=O)C(N)CC(C)C)CC2)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-13(2)12-16(18)17(21)20-10-8-19(9-11-20)14-4-6-15(22-3)7-5-14;/h4-7,13,16H,8-12,18H2,1-3H3;1H
InChIKeyDDYTXPCSSKHCQU-UHFFFAOYSA-N
XLogP2.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
(2S)-2-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119710221
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 100645710
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839905
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one
CID 73316785

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 18545089) is 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is COc1ccc(N2CCN(C(=O)C(N)CC(C)C)CC2)cc1.Cl.
What is the InChIKey of 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is DDYTXPCSSKHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-13(2)12-16(18)17(21)20-10-8-19(9-11-20)14-4-6-15(22-3)7-5-14;/h4-7,13,16H,8-12,18H2,1-3H3;1H.
What are the key properties of 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 18545089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).