N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide

C15H23N3O3 — CID 115548892

IUPACN-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-5-6-8-11(2)17-15(19)12-9-7-10-13(16-3)14(12)18(20)21/h7,9-11,16H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyLRHNPIFARWRKBX-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.34
Rot. Bonds8

About N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide

N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548892) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
PubChem CID115548892
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-5-6-8-11(2)17-15(19)12-9-7-10-13(16-3)14(12)18(20)21/h7,9-11,16H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyLRHNPIFARWRKBX-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
N-heptan-2-yl-5-methyl-2-(methylamino)benzamide
CID 62509942
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
N-heptan-2-yl-4-(methylamino)pyridine-3-carboxamide
CID 81240356
2,3-difluoro-N-hexan-2-ylbenzamide
CID 55099872
N-(1-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide (CID 115548892) is N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide is CCCCCC(C)NC(=O)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide?
The InChIKey is LRHNPIFARWRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-5-6-8-11(2)17-15(19)12-9-7-10-13(16-3)14(12)18(20)21/h7,9-11,16H,4-6,8H2,1-3H3,(H,17,19).
What are the key properties of N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide?
N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide has a molecular weight of 293.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).