1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one

C14H19N3O4 — CID 119472090

IUPAC1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
SMILESCC1CNCCN1C(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-11-10-15-7-8-16(11)14(18)6-9-21-13-5-3-2-4-12(13)17(19)20/h2-5,11,15H,6-10H2,1H3
InChIKeyKCCDXRUZHQZSFL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.18
Rot. Bonds5

About 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one

1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one (PubChem CID 119472090) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
PubChem CID119472090
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
SMILESCC1CNCCN1C(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-11-10-15-7-8-16(11)14(18)6-9-21-13-5-3-2-4-12(13)17(19)20/h2-5,11,15H,6-10H2,1H3
InChIKeyKCCDXRUZHQZSFL-UHFFFAOYSA-N
XLogP1.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 120739166
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 120739165
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112487
3-(2-nitrophenoxy)-N-piperidin-3-ylpropanamide
CID 119427117
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
3-(3-methylphenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672416
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one (CID 119472090) is 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one is CC1CNCCN1C(=O)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one?
The InChIKey is KCCDXRUZHQZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-11-10-15-7-8-16(11)14(18)6-9-21-13-5-3-2-4-12(13)17(19)20/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one?
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one has a molecular weight of 293.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 119472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).