N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide

C13H17N3O3 — CID 115649333

IUPACN-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)C2CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-14-11-7-6-9(8-12(11)16(18)19)13(17)15(2)10-4-3-5-10/h6-8,10,14H,3-5H2,1-2H3
InChIKeyPJBSFOZHITZIRU-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.26
Rot. Bonds4

About N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide

N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide (PubChem CID 115649333) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
PubChem CID115649333
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)C2CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-14-11-7-6-9(8-12(11)16(18)19)13(17)15(2)10-4-3-5-10/h6-8,10,14H,3-5H2,1-2H3
InChIKeyPJBSFOZHITZIRU-UHFFFAOYSA-N
XLogP2.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682849
4-(cyclopropylamino)-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047047
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
CID 126737502
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
3-hydrazinyl-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62682884
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide (CID 115649333) is N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N(C)C2CCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide?
The InChIKey is PJBSFOZHITZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-11-7-6-9(8-12(11)16(18)19)13(17)15(2)10-4-3-5-10/h6-8,10,14H,3-5H2,1-2H3.
What are the key properties of N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide?
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 115649333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).