N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride

C18H23Cl2N5O3 — CID 11971544

IUPACN-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3.2ClH/c24-18(20-15-5-1-2-6-16(15)23(25)26)8-10-21-11-13-22(14-12-21)17-7-3-4-9-19-17;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H
InChIKeyWPZVYYFAJOMXPV-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.98
Rot. Bonds6

About N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride

N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride (PubChem CID 11971544) has the molecular formula C18H23Cl2N5O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
PubChem CID11971544
Molecular FormulaC18H23Cl2N5O3
Molecular Weight428.32 g/mol
Exact Mass427.12
IUPAC NameN-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3.2ClH/c24-18(20-15-5-1-2-6-16(15)23(25)26)8-10-21-11-13-22(14-12-21)17-7-3-4-9-19-17;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H
InChIKeyWPZVYYFAJOMXPV-UHFFFAOYSA-N
XLogP2.98
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The IUPAC name of N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride (CID 11971544) is N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride is Cl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The InChIKey is WPZVYYFAJOMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.2ClH/c24-18(20-15-5-1-2-6-16(15)23(25)26)8-10-21-11-13-22(14-12-21)17-7-3-4-9-19-17;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H.
What are the key properties of N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride has a molecular weight of 428.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride is sourced from PubChem (CID 11971544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).