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

C18H25Cl2N5O4 — CID 11971548

IUPACN-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O3.2ClH.H2O/c24-18(20-15-4-6-16(7-5-15)23(25)26)8-10-21-11-13-22(14-12-21)17-3-1-2-9-19-17;;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H;1H2
InChIKeyGUQUARQUAPVYJD-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.16
Rot. Bonds6

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

N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride (PubChem CID 11971548) has the molecular formula C18H25Cl2N5O4 and a molecular weight of 446.34 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride
PubChem CID11971548
Molecular FormulaC18H25Cl2N5O4
Molecular Weight446.34 g/mol
Exact Mass445.13
IUPAC NameN-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O3.2ClH.H2O/c24-18(20-15-4-6-16(7-5-15)23(25)26)8-10-21-11-13-22(14-12-21)17-3-1-2-9-19-17;;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H;1H2
InChIKeyGUQUARQUAPVYJD-UHFFFAOYSA-N
XLogP2.16
TPSA123.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.16
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-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride?
The IUPAC name of N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride (CID 11971548) is N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride.
What is the SMILES notation for N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride?
The canonical SMILES for N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride is Cl.Cl.O.O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride?
The InChIKey is GUQUARQUAPVYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.2ClH.H2O/c24-18(20-15-4-6-16(7-5-15)23(25)26)8-10-21-11-13-22(14-12-21)17-3-1-2-9-19-17;;;/h1-7,9H,8,10-14H2,(H,20,24);2*1H;1H2.
What are the key properties of N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride?
N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride has a molecular weight of 446.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;hydrate;dihydrochloride is sourced from PubChem (CID 11971548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).