N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C17H25N3O6 — CID 119476234

IUPACN-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCC(N)CC2)cc1OC
InChIInChI=1S/C17H25N3O6/c1-24-7-8-26-16-10-14(20(22)23)13(9-15(16)25-2)17(21)19-12-5-3-11(18)4-6-12/h9-12H,3-8,18H2,1-2H3,(H,19,21)
InChIKeyBRQHXEOBDUAPBO-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.63
Rot. Bonds8

About N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 119476234) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID119476234
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC NameN-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCC(N)CC2)cc1OC
InChIInChI=1S/C17H25N3O6/c1-24-7-8-26-16-10-14(20(22)23)13(9-15(16)25-2)17(21)19-12-5-3-11(18)4-6-12/h9-12H,3-8,18H2,1-2H3,(H,19,21)
InChIKeyBRQHXEOBDUAPBO-UHFFFAOYSA-N
XLogP1.63
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535264
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450881
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511711
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90633784
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 119476234) is N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCC(N)CC2)cc1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is BRQHXEOBDUAPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-24-7-8-26-16-10-14(20(22)23)13(9-15(16)25-2)17(21)19-12-5-3-11(18)4-6-12/h9-12H,3-8,18H2,1-2H3,(H,19,21).
What are the key properties of N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 367.40 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 119476234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).