N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

C21H27Cl2N5O3 — CID 119455434

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C21H25N5O3.2ClH/c1-13(18-4-2-3-9-22-18)23-19-8-5-14(10-20(19)26(28)29)21(27)25-17-11-15-6-7-16(12-17)24-15;;/h2-5,8-10,13,15-17,23-24H,6-7,11-12H2,1H3,(H,25,27);2*1H
InChIKeySDPOMEPVCGQEGE-UHFFFAOYSA-N
MW468.39 g/mol
LogP4.02
Rot. Bonds6

About N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (PubChem CID 119455434) has the molecular formula C21H27Cl2N5O3 and a molecular weight of 468.39 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
PubChem CID119455434
Molecular FormulaC21H27Cl2N5O3
Molecular Weight468.39 g/mol
Exact Mass467.15
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C21H25N5O3.2ClH/c1-13(18-4-2-3-9-22-18)23-19-8-5-14(10-20(19)26(28)29)21(27)25-17-11-15-6-7-16(12-17)24-15;;/h2-5,8-10,13,15-17,23-24H,6-7,11-12H2,1H3,(H,25,27);2*1H
InChIKeySDPOMEPVCGQEGE-UHFFFAOYSA-N
XLogP4.02
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.02
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
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
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)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 75399375
N-[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97256272
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (CID 119455434) is N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is CC(Nc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The InChIKey is SDPOMEPVCGQEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.2ClH/c1-13(18-4-2-3-9-22-18)23-19-8-5-14(10-20(19)26(28)29)21(27)25-17-11-15-6-7-16(12-17)24-15;;/h2-5,8-10,13,15-17,23-24H,6-7,11-12H2,1H3,(H,25,27);2*1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride has a molecular weight of 468.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119455434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).