2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide

C21H30N4O3 — CID 67978119

IUPAC2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
SMILESCNc1cc(N2C3CCC2CC3)c(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O3/c1-13-3-5-14(6-4-13)23-21(26)17-11-20(25(27)28)18(22-2)12-19(17)24-15-7-8-16(24)10-9-15/h11-16,22H,3-10H2,1-2H3,(H,23,26)
InChIKeyQLPDIIWSODYBCT-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.08
Rot. Bonds5

About 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide

2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide (PubChem CID 67978119) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
PubChem CID67978119
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
SMILESCNc1cc(N2C3CCC2CC3)c(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O3/c1-13-3-5-14(6-4-13)23-21(26)17-11-20(25(27)28)18(22-2)12-19(17)24-15-7-8-16(24)10-9-15/h11-16,22H,3-10H2,1-2H3,(H,23,26)
InChIKeyQLPDIIWSODYBCT-UHFFFAOYSA-N
XLogP4.08
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
CID 88538969
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
CID 174708391
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
5-methyl-2-(methylamino)-N-(4-methylcyclohexyl)benzamide
CID 55083319
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988

Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide (CID 67978119) is 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide is CNc1cc(N2C3CCC2CC3)c(C(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide?
The InChIKey is QLPDIIWSODYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13-3-5-14(6-4-13)23-21(26)17-11-20(25(27)28)18(22-2)12-19(17)24-15-7-8-16(24)10-9-15/h11-16,22H,3-10H2,1-2H3,(H,23,26).
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide?
2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide has a molecular weight of 386.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide is sourced from PubChem (CID 67978119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).