3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

C20H27Cl2N5O3 — CID 119460161

IUPAC3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NCC2CCCNC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-14(17-6-2-3-10-22-17)24-18-8-7-16(11-19(18)25(27)28)20(26)23-13-15-5-4-9-21-12-15;;/h2-3,6-8,10-11,14-15,21,24H,4-5,9,12-13H2,1H3,(H,23,26);2*1H
InChIKeyXGDGYMODMQXATF-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.74
Rot. Bonds7

About 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (PubChem CID 119460161) has the molecular formula C20H27Cl2N5O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
PubChem CID119460161
Molecular FormulaC20H27Cl2N5O3
Molecular Weight456.37 g/mol
Exact Mass455.15
IUPAC Name3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NCC2CCCNC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-14(17-6-2-3-10-22-17)24-18-8-7-16(11-19(18)25(27)28)20(26)23-13-15-5-4-9-21-12-15;;/h2-3,6-8,10-11,14-15,21,24H,4-5,9,12-13H2,1H3,(H,23,26);2*1H
InChIKeyXGDGYMODMQXATF-UHFFFAOYSA-N
XLogP3.74
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996795
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 120657898
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 119648833
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The IUPAC name of 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (CID 119460161) is 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.
What is the SMILES notation for 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The canonical SMILES for 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is CC(Nc1ccc(C(=O)NCC2CCCNC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl.
What is the InChIKey of 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The InChIKey is XGDGYMODMQXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.2ClH/c1-14(17-6-2-3-10-22-17)24-18-8-7-16(11-19(18)25(27)28)20(26)23-13-15-5-4-9-21-12-15;;/h2-3,6-8,10-11,14-15,21,24H,4-5,9,12-13H2,1H3,(H,23,26);2*1H.
What are the key properties of 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride has a molecular weight of 456.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119460161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).