2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

C22H22N4O4 — CID 55785970

IUPAC2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H22N4O4/c1-25(2)21-10-9-18(26(28)29)13-20(21)22(27)24-14-16-6-5-8-19(12-16)30-15-17-7-3-4-11-23-17/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyVOBQTAYFVQYHRZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.56
Rot. Bonds8

About 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (PubChem CID 55785970) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
PubChem CID55785970
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C22H22N4O4/c1-25(2)21-10-9-18(26(28)29)13-20(21)22(27)24-14-16-6-5-8-19(12-16)30-15-17-7-3-4-11-23-17/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyVOBQTAYFVQYHRZ-UHFFFAOYSA-N
XLogP3.56
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
2-iodo-5-nitro-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55901382
2-methoxy-5-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709278
5-(methoxymethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]furan-2-carboxamide
CID 78875904
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
4-(methylsulfanylmethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709365
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
2-[(4-fluorophenyl)sulfonylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 46477862
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 46470158
5-chloro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46470172
2-(dimethylamino)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-nitrobenzamide
CID 9185042

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (CID 55785970) is 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1cccc(OCc2ccccn2)c1.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The InChIKey is VOBQTAYFVQYHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25(2)21-10-9-18(26(28)29)13-20(21)22(27)24-14-16-6-5-8-19(12-16)30-15-17-7-3-4-11-23-17/h3-13H,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-nitro-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 55785970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).