N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide

C27H28N4O6 — CID 176910821

IUPACN-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
SMILESCc1cc(C)c(NC(=O)c2c(C)cc([N+](=O)[O-])cc2C)c(C)c1NC(=O)c1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C27H28N4O6/c1-13-9-20(30(34)35)10-14(2)22(13)26(32)28-24-17(5)8-18(6)25(19(24)7)29-27(33)23-15(3)11-21(31(36)37)12-16(23)4/h8-12H,1-7H3,(H,28,32)(H,29,33)
InChIKeyLUUXZWFFBRDWEK-UHFFFAOYSA-N
MW504.54 g/mol
LogP6.17
Rot. Bonds6

About N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide

N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide (PubChem CID 176910821) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
PubChem CID176910821
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC NameN-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
SMILESCc1cc(C)c(NC(=O)c2c(C)cc([N+](=O)[O-])cc2C)c(C)c1NC(=O)c1c(C)cc([N+](=O)[O-])cc1C
InChIInChI=1S/C27H28N4O6/c1-13-9-20(30(34)35)10-14(2)22(13)26(32)28-24-17(5)8-18(6)25(19(24)7)29-27(33)23-15(3)11-21(31(36)37)12-16(23)4/h8-12H,1-7H3,(H,28,32)(H,29,33)
InChIKeyLUUXZWFFBRDWEK-UHFFFAOYSA-N
XLogP6.17
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.17
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

(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
N-(2,6-dimethyl-4-nitrophenyl)-3-methoxypropanamide
CID 71857585
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
N-(2,6-dimethyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 71857584
N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
CID 2972028
N-(2,6-dimethyl-4-nitrophenyl)pyridine-3-carboxamide
CID 50880463
N-(2,6-dimethyl-4-nitrophenyl)cyclopent-3-ene-1-carboxamide
CID 71857580
4-ethyl-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880321
N-(2-ethyl-6-methyl-4-nitrophenyl)-3,4-dimethylbenzamide
CID 50880734
3-methyl-5-nitrophthalic acid
CID 18429286
4-bromo-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880239

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide?
The IUPAC name of N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide (CID 176910821) is N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide.
What is the SMILES notation for N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide?
The canonical SMILES for N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide is Cc1cc(C)c(NC(=O)c2c(C)cc([N+](=O)[O-])cc2C)c(C)c1NC(=O)c1c(C)cc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide?
The InChIKey is LUUXZWFFBRDWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-13-9-20(30(34)35)10-14(2)22(13)26(32)28-24-17(5)8-18(6)25(19(24)7)29-27(33)23-15(3)11-21(31(36)37)12-16(23)4/h8-12H,1-7H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide?
N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide has a molecular weight of 504.54 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 176910821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).