N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide

C22H22N4O4 — CID 60515161

IUPACN-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccnc(Oc3ccc(C)c(C)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-14-4-6-18(10-15(14)2)30-21-11-16(8-9-24-21)13-25-22(27)17-5-7-19(23-3)20(12-17)26(28)29/h4-12,23H,13H2,1-3H3,(H,25,27)
InChIKeyDETJLGZYFQYLDO-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.37
Rot. Bonds7

About N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide

N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 60515161) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID60515161
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccnc(Oc3ccc(C)c(C)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-14-4-6-18(10-15(14)2)30-21-11-16(8-9-24-21)13-25-22(27)17-5-7-19(23-3)20(12-17)26(28)29/h4-12,23H,13H2,1-3H3,(H,25,27)
InChIKeyDETJLGZYFQYLDO-UHFFFAOYSA-N
XLogP4.37
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.37
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

N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
CID 18155533
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
CID 47050214
3-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 55707101
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1H-indazole-3-carboxamide
CID 99519272
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dimethylbenzamide
CID 47028147
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 55887692
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide (CID 60515161) is N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCc2ccnc(Oc3ccc(C)c(C)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is DETJLGZYFQYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-4-6-18(10-15(14)2)30-21-11-16(8-9-24-21)13-25-22(27)17-5-7-19(23-3)20(12-17)26(28)29/h4-12,23H,13H2,1-3H3,(H,25,27).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide?
N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 406.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 60515161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).