4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide

C29H24N4O6 — CID 3443089

IUPAC4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O6/c1-18-3-9-22(16-26(18)32(36)37)28(34)30-24-11-5-20(6-12-24)15-21-7-13-25(14-8-21)31-29(35)23-10-4-19(2)27(17-23)33(38)39/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyJATDYYICGYKZCM-UHFFFAOYSA-N
MW524.53 g/mol
LogP6.22
Rot. Bonds8

About 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide

4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide (PubChem CID 3443089) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
PubChem CID3443089
Molecular FormulaC29H24N4O6
Molecular Weight524.53 g/mol
Exact Mass524.17
IUPAC Name4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O6/c1-18-3-9-22(16-26(18)32(36)37)28(34)30-24-11-5-20(6-12-24)15-21-7-13-25(14-8-21)31-29(35)23-10-4-19(2)27(17-23)33(38)39/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyJATDYYICGYKZCM-UHFFFAOYSA-N
XLogP6.22
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 56.22
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-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629363
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide (CID 3443089) is 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
The InChIKey is JATDYYICGYKZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6/c1-18-3-9-22(16-26(18)32(36)37)28(34)30-24-11-5-20(6-12-24)15-21-7-13-25(14-8-21)31-29(35)23-10-4-19(2)27(17-23)33(38)39/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide?
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide has a molecular weight of 524.53 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3443089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).