N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

C18H25Cl2N5O3 — CID 120826536

IUPACN-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCNC(C)CNC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1.Cl.Cl
InChIInChI=1S/C18H23N5O3.2ClH/c1-12(19-3)11-21-18(24)14-7-8-16(17(10-14)23(25)26)22-13(2)15-6-4-5-9-20-15;;/h4-10,12-13,19,22H,11H2,1-3H3,(H,21,24);2*1H
InChIKeyIIABYUCLMYSKBX-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.34
Rot. Bonds8

About N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (PubChem CID 120826536) has the molecular formula C18H25Cl2N5O3 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
PubChem CID120826536
Molecular FormulaC18H25Cl2N5O3
Molecular Weight430.34 g/mol
Exact Mass429.13
IUPAC NameN-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCNC(C)CNC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1.Cl.Cl
InChIInChI=1S/C18H23N5O3.2ClH/c1-12(19-3)11-21-18(24)14-7-8-16(17(10-14)23(25)26)22-13(2)15-6-4-5-9-20-15;;/h4-10,12-13,19,22H,11H2,1-3H3,(H,21,24);2*1H
InChIKeyIIABYUCLMYSKBX-UHFFFAOYSA-N
XLogP3.34
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.34
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

N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996795
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The IUPAC name of N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (CID 120826536) is N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is CNC(C)CNC(=O)c1ccc(NC(C)c2ccccn2)c([N+](=O)[O-])c1.Cl.Cl.
What is the InChIKey of N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The InChIKey is IIABYUCLMYSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.2ClH/c1-12(19-3)11-21-18(24)14-7-8-16(17(10-14)23(25)26)22-13(2)15-6-4-5-9-20-15;;/h4-10,12-13,19,22H,11H2,1-3H3,(H,21,24);2*1H.
What are the key properties of N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride has a molecular weight of 430.34 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 120826536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).