2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride

C14H21ClN4O4 — CID 120983662

IUPAC2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-22-10-11(15)14(19)17-8-6-16(7-9-17)12-4-2-3-5-13(12)18(20)21;/h2-5,11H,6-10,15H2,1H3;1H
InChIKeyKNJVQXGCNZBESY-UHFFFAOYSA-N
MW344.80 g/mol
LogP0.64
Rot. Bonds5

About 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride

2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120983662) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120983662
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-22-10-11(15)14(19)17-8-6-16(7-9-17)12-4-2-3-5-13(12)18(20)21;/h2-5,11H,6-10,15H2,1H3;1H
InChIKeyKNJVQXGCNZBESY-UHFFFAOYSA-N
XLogP0.64
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 62473038
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
CID 61260155
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
4-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 36911975
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120983662) is 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride is COCC(N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KNJVQXGCNZBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.ClH/c1-22-10-11(15)14(19)17-8-6-16(7-9-17)12-4-2-3-5-13(12)18(20)21;/h2-5,11H,6-10,15H2,1H3;1H.
What are the key properties of 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120983662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).