4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide

C25H28N4O5 — CID 70810004

IUPAC4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(CN(C)C)ccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H28N4O5/c1-28(2)16-18-7-11-22(29(31)32)21(13-18)27-25(30)19-8-5-17(6-9-19)15-26-20-10-12-23(33-3)24(14-20)34-4/h5-14,26H,15-16H2,1-4H3,(H,27,30)
InChIKeyDTAUWKWZFHWLIB-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.54
Rot. Bonds10

About 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide

4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide (PubChem CID 70810004) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
PubChem CID70810004
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(CN(C)C)ccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H28N4O5/c1-28(2)16-18-7-11-22(29(31)32)21(13-18)27-25(30)19-8-5-17(6-9-19)15-26-20-10-12-23(33-3)24(14-20)34-4/h5-14,26H,15-16H2,1-4H3,(H,27,30)
InChIKeyDTAUWKWZFHWLIB-UHFFFAOYSA-N
XLogP4.54
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 160849630
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
N-(4,5-difluoro-2-methylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 142928445
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 59736811
4-[(dimethylamino)methyl]-N-(4-hydroxy-3-nitrophenyl)benzamide
CID 86800547
N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 66893261
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide?
The IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide (CID 70810004) is 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(CN(C)C)ccc3[N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide?
The InChIKey is DTAUWKWZFHWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-28(2)16-18-7-11-22(29(31)32)21(13-18)27-25(30)19-8-5-17(6-9-19)15-26-20-10-12-23(33-3)24(14-20)34-4/h5-14,26H,15-16H2,1-4H3,(H,27,30).
What are the key properties of 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide?
4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide has a molecular weight of 464.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide is sourced from PubChem (CID 70810004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).