1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride

C14H21ClN4O3 — CID 119577070

IUPAC1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])CCN1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-11-10-17(9-8-15-11)14(19)6-7-16-12-4-2-3-5-13(12)18(20)21;/h2-5,11,15-16H,6-10H2,1H3;1H
InChIKeySZNNXTRLQSPXBT-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.64
Rot. Bonds5

About 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride

1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride (PubChem CID 119577070) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
PubChem CID119577070
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])CCN1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-11-10-17(9-8-15-11)14(19)6-7-16-12-4-2-3-5-13(12)18(20)21;/h2-5,11,15-16H,6-10H2,1H3;1H
InChIKeySZNNXTRLQSPXBT-UHFFFAOYSA-N
XLogP1.64
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.64
H-Bond Donors ≤ 52
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-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
N-(2-methylpiperidin-3-yl)-3-(2-nitroanilino)propanamide;hydrochloride
CID 120574846
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide
CID 46442916
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride (CID 119577070) is 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride is CC1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])CCN1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride?
The InChIKey is SZNNXTRLQSPXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c1-11-10-17(9-8-15-11)14(19)6-7-16-12-4-2-3-5-13(12)18(20)21;/h2-5,11,15-16H,6-10H2,1H3;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride?
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride is sourced from PubChem (CID 119577070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).