N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide

C18H18N4O6 — CID 28639375

IUPACN-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O6/c1-18(2,3)20-17(24)11-5-4-6-13(7-11)19-16(23)12-8-14(21(25)26)10-15(9-12)22(27)28/h4-10H,1-3H3,(H,19,23)(H,20,24)
InChIKeyBNWFVLJIFQEVHZ-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.28
Rot. Bonds5

About N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide

N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 28639375) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
PubChem CID28639375
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O6/c1-18(2,3)20-17(24)11-5-4-6-13(7-11)19-16(23)12-8-14(21(25)26)10-15(9-12)22(27)28/h4-10H,1-3H3,(H,19,23)(H,20,24)
InChIKeyBNWFVLJIFQEVHZ-UHFFFAOYSA-N
XLogP3.28
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.28
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

1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-tert-butyl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 9323564
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
3-N-tert-butyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055991
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide (CID 28639375) is N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide is CC(C)(C)NC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is BNWFVLJIFQEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-18(2,3)20-17(24)11-5-4-6-13(7-11)19-16(23)12-8-14(21(25)26)10-15(9-12)22(27)28/h4-10H,1-3H3,(H,19,23)(H,20,24).
What are the key properties of N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 386.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 28639375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).