4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide

C14H21N3O3 — CID 49416436

IUPAC4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCCC(C)(C)NC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-13(18)10-6-7-11(15-4)12(9-10)17(19)20/h6-7,9,15H,5,8H2,1-4H3,(H,16,18)
InChIKeyKQOUKXCNPOHJIZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds6

About 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide

4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 49416436) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID49416436
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCCC(C)(C)NC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-13(18)10-6-7-11(15-4)12(9-10)17(19)20/h6-7,9,15H,5,8H2,1-4H3,(H,16,18)
InChIKeyKQOUKXCNPOHJIZ-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119203738
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
CID 75450583
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide (CID 49416436) is 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide is CCCC(C)(C)NC(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is KQOUKXCNPOHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-13(18)10-6-7-11(15-4)12(9-10)17(19)20/h6-7,9,15H,5,8H2,1-4H3,(H,16,18).
What are the key properties of 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 49416436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).