N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide

C17H23N5O3 — CID 133399750

IUPACN-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O3/c23-17(19-13-2-3-13)12-1-4-15(16(9-12)22(24)25)18-10-14-11-20-5-7-21(14)8-6-20/h1,4,9,13-14,18H,2-3,5-8,10-11H2,(H,19,23)
InChIKeyMYURUICKRROSDM-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.90
Rot. Bonds6

About N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide

N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide (PubChem CID 133399750) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
PubChem CID133399750
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC NameN-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O3/c23-17(19-13-2-3-13)12-1-4-15(16(9-12)22(24)25)18-10-14-11-20-5-7-21(14)8-6-20/h1,4,9,13-14,18H,2-3,5-8,10-11H2,(H,19,23)
InChIKeyMYURUICKRROSDM-UHFFFAOYSA-N
XLogP0.90
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
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

[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 133399676
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide (CID 133399750) is N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide?
The InChIKey is MYURUICKRROSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-17(19-13-2-3-13)12-1-4-15(16(9-12)22(24)25)18-10-14-11-20-5-7-21(14)8-6-20/h1,4,9,13-14,18H,2-3,5-8,10-11H2,(H,19,23).
What are the key properties of N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide?
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide has a molecular weight of 345.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide is sourced from PubChem (CID 133399750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).