N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

C19H25Cl2N5O3 — CID 119613099

IUPACN-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C19H23N5O3.2ClH/c1-12(15-4-2-3-9-21-15)22-16-8-7-14(10-18(16)24(26)27)19(25)23-17(11-20)13-5-6-13;;/h2-4,7-10,12-13,17,22H,5-6,11,20H2,1H3,(H,23,25);2*1H
InChIKeyFWYPUJHOHJHWJI-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.47
Rot. Bonds8

About N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (PubChem CID 119613099) has the molecular formula C19H25Cl2N5O3 and a molecular weight of 442.35 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
PubChem CID119613099
Molecular FormulaC19H25Cl2N5O3
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C19H23N5O3.2ClH/c1-12(15-4-2-3-9-21-15)22-16-8-7-14(10-18(16)24(26)27)19(25)23-17(11-20)13-5-6-13;;/h2-4,7-10,12-13,17,22H,5-6,11,20H2,1H3,(H,23,25);2*1H
InChIKeyFWYPUJHOHJHWJI-UHFFFAOYSA-N
XLogP3.47
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.47
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-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
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
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (CID 119613099) is N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is CC(Nc1ccc(C(=O)NC(CN)C2CC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The InChIKey is FWYPUJHOHJHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.2ClH/c1-12(15-4-2-3-9-21-15)22-16-8-7-14(10-18(16)24(26)27)19(25)23-17(11-20)13-5-6-13;;/h2-4,7-10,12-13,17,22H,5-6,11,20H2,1H3,(H,23,25);2*1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride has a molecular weight of 442.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119613099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).