4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide

C23H23N3O4 — CID 46527614

IUPAC4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O4/c1-25(2)20-14-11-18(15-21(20)26(28)29)23(27)24-22(16-7-5-4-6-8-16)17-9-12-19(30-3)13-10-17/h4-15,22H,1-3H3,(H,24,27)
InChIKeyJZIDRZLQITXJEM-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.19
Rot. Bonds7

About 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide

4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide (PubChem CID 46527614) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
PubChem CID46527614
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O4/c1-25(2)20-14-11-18(15-21(20)26(28)29)23(27)24-22(16-7-5-4-6-8-16)17-9-12-19(30-3)13-10-17/h4-15,22H,1-3H3,(H,24,27)
InChIKeyJZIDRZLQITXJEM-UHFFFAOYSA-N
XLogP4.19
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
N-[(4-methoxyphenyl)-phenylmethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16600285
N-(2-anilino-2-oxo-1-phenylethyl)-4-methoxy-3-nitrobenzamide
CID 55778948
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
2,5-dimethoxy-N-[(S)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 9118748
N-[(4-methoxyphenyl)-phenylmethyl]-4-methyl-3-sulfamoylbenzamide
CID 78840747
4-(dimethylamino)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9431432
2,3,4,5,6-pentafluoro-N-[(R)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 2190610
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 2949574
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 976350

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide (CID 46527614) is 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide is COc1ccc(C(NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide?
The InChIKey is JZIDRZLQITXJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25(2)20-14-11-18(15-21(20)26(28)29)23(27)24-22(16-7-5-4-6-8-16)17-9-12-19(30-3)13-10-17/h4-15,22H,1-3H3,(H,24,27).
What are the key properties of 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide?
4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide has a molecular weight of 405.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 46527614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).