4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide

C21H26N2O4 — CID 4950611

IUPAC4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C21H26N2O4/c1-3-4-5-6-7-14-27-19-12-9-17(10-13-19)21(24)22-20-15-18(23(25)26)11-8-16(20)2/h8-13,15H,3-7,14H2,1-2H3,(H,22,24)
InChIKeyNDSWSZIRWFPLBK-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.50
Rot. Bonds10

About 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide

4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide (PubChem CID 4950611) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
PubChem CID4950611
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C21H26N2O4/c1-3-4-5-6-7-14-27-19-12-9-17(10-13-19)21(24)22-20-15-18(23(25)26)11-8-16(20)2/h8-13,15H,3-7,14H2,1-2H3,(H,22,24)
InChIKeyNDSWSZIRWFPLBK-UHFFFAOYSA-N
XLogP5.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
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

4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(2-methyl-5-nitrophenyl)-4-prop-2-enoxybenzamide
CID 2993485
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 18848350
4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide
CID 23531488
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The IUPAC name of 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide (CID 4950611) is 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The canonical SMILES for 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide is CCCCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The InChIKey is NDSWSZIRWFPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-4-5-6-7-14-27-19-12-9-17(10-13-19)21(24)22-20-15-18(23(25)26)11-8-16(20)2/h8-13,15H,3-7,14H2,1-2H3,(H,22,24).
What are the key properties of 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide?
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide has a molecular weight of 370.45 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide is sourced from PubChem (CID 4950611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).