N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide

C18H22N4O5 — CID 55706298

IUPACN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2N(C)C)cc1OC
InChIInChI=1S/C18H22N4O5/c1-5-27-16-10-14(22(24)25)13(9-15(16)26-4)18(23)20-11-12-7-6-8-19-17(12)21(2)3/h6-10H,5,11H2,1-4H3,(H,20,23)
InChIKeyNBNYHOOEGOSVIX-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.39
Rot. Bonds8

About N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 55706298) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID55706298
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2N(C)C)cc1OC
InChIInChI=1S/C18H22N4O5/c1-5-27-16-10-14(22(24)25)13(9-15(16)26-4)18(23)20-11-12-7-6-8-19-17(12)21(2)3/h6-10H,5,11H2,1-4H3,(H,20,23)
InChIKeyNBNYHOOEGOSVIX-UHFFFAOYSA-N
XLogP2.39
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34584460
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 91648292
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 55706298) is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2N(C)C)cc1OC.
What is the InChIKey of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is NBNYHOOEGOSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-27-16-10-14(22(24)25)13(9-15(16)26-4)18(23)20-11-12-7-6-8-19-17(12)21(2)3/h6-10H,5,11H2,1-4H3,(H,20,23).
What are the key properties of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 374.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55706298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).