N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide

C28H33N5O5 — CID 11685017

IUPACN-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Nc3cc(N(C)C)cc(C)n3)CC2)cc1
InChIInChI=1S/C28H33N5O5/c1-18-15-22(32(2)3)17-27(29-18)30-19-5-7-20(8-6-19)31-28(34)25-16-21(33(35)36)9-14-26(25)38-24-12-10-23(37-4)11-13-24/h9-17,19-20H,5-8H2,1-4H3,(H,29,30)(H,31,34)
InChIKeyXWHDKDDKUIMCMD-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.32
Rot. Bonds9

About N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide

N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide (PubChem CID 11685017) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
PubChem CID11685017
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC NameN-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Nc3cc(N(C)C)cc(C)n3)CC2)cc1
InChIInChI=1S/C28H33N5O5/c1-18-15-22(32(2)3)17-27(29-18)30-19-5-7-20(8-6-19)31-28(34)25-16-21(33(35)36)9-14-26(25)38-24-12-10-23(37-4)11-13-24/h9-17,19-20H,5-8H2,1-4H3,(H,29,30)(H,31,34)
InChIKeyXWHDKDDKUIMCMD-UHFFFAOYSA-N
XLogP5.32
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide with MolForge

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Related Compounds

N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
N-[2-(aminomethyl)cyclopentyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 119605134
5-nitro-2-phenoxy-N-piperidin-4-ylbenzamide
CID 119386925
2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119434119
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
2-(dimethylamino)-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 78767627
N-(3,3-dimethylcyclopentyl)-2-methoxy-5-nitrobenzamide
CID 115880925
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxyacetamide;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 160652110
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 120650717
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide (CID 11685017) is N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NC2CCC(Nc3cc(N(C)C)cc(C)n3)CC2)cc1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
The InChIKey is XWHDKDDKUIMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-18-15-22(32(2)3)17-27(29-18)30-19-5-7-20(8-6-19)31-28(34)25-16-21(33(35)36)9-14-26(25)38-24-12-10-23(37-4)11-13-24/h9-17,19-20H,5-8H2,1-4H3,(H,29,30)(H,31,34).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide?
N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide has a molecular weight of 519.60 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methyl-2-pyridinyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide is sourced from PubChem (CID 11685017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).