N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide

C18H18N4O6 — CID 46760334

IUPACN-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-20(2)17(23)8-5-12-3-6-14(7-4-12)19-18(24)13-9-15(21(25)26)11-16(10-13)22(27)28/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,19,24)
InChIKeyWYMWSCRTVXKHSH-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.78
Rot. Bonds7

About N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide

N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide (PubChem CID 46760334) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
PubChem CID46760334
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-20(2)17(23)8-5-12-3-6-14(7-4-12)19-18(24)13-9-15(21(25)26)11-16(10-13)22(27)28/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,19,24)
InChIKeyWYMWSCRTVXKHSH-UHFFFAOYSA-N
XLogP2.78
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 46760529
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
N-[4-(dipropylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4929164
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-methylbenzamide
CID 46760313

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide (CID 46760334) is N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide is CN(C)C(=O)CCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide?
The InChIKey is WYMWSCRTVXKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-20(2)17(23)8-5-12-3-6-14(7-4-12)19-18(24)13-9-15(21(25)26)11-16(10-13)22(27)28/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,19,24).
What are the key properties of N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide?
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide has a molecular weight of 386.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 46760334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).