N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide

C18H18N4O6 — CID 17201208

IUPACN-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-3-11(2)19-17(23)12-4-6-14(7-5-12)20-18(24)13-8-15(21(25)26)10-16(9-13)22(27)28/h4-11H,3H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyYGMVZICONWSVIL-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.28
Rot. Bonds7

About N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide

N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 17201208) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
PubChem CID17201208
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-3-11(2)19-17(23)12-4-6-14(7-5-12)20-18(24)13-8-15(21(25)26)10-16(9-13)22(27)28/h4-11H,3H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyYGMVZICONWSVIL-UHFFFAOYSA-N
XLogP3.28
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dichlorobenzamide
CID 17201359
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549

Frequently Asked Questions

What is the IUPAC name of N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide (CID 17201208) is N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide is CCC(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is YGMVZICONWSVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-3-11(2)19-17(23)12-4-6-14(7-5-12)20-18(24)13-8-15(21(25)26)10-16(9-13)22(27)28/h4-11H,3H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide?
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 386.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17201208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).