4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide

C18H28N2O3 — CID 60520289

IUPAC4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O3/c1-13(2)8-10-19(11-9-14(3)4)18(21)16-7-6-15(5)17(12-16)20(22)23/h6-7,12-14H,8-11H2,1-5H3
InChIKeyZCYKWWPSEVUAQT-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.44
Rot. Bonds8

About 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide

4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide (PubChem CID 60520289) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
PubChem CID60520289
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O3/c1-13(2)8-10-19(11-9-14(3)4)18(21)16-7-6-15(5)17(12-16)20(22)23/h6-7,12-14H,8-11H2,1-5H3
InChIKeyZCYKWWPSEVUAQT-UHFFFAOYSA-N
XLogP4.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
CID 107490874
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958
4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4169626
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
CID 68789966
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide (CID 60520289) is 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide is Cc1ccc(C(=O)N(CCC(C)C)CCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is ZCYKWWPSEVUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)8-10-19(11-9-14(3)4)18(21)16-7-6-15(5)17(12-16)20(22)23/h6-7,12-14H,8-11H2,1-5H3.
What are the key properties of 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide?
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 320.43 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 60520289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).