4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide

C17H26N2O5 — CID 110839097

IUPAC4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
SMILESCCCCCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O5/c1-5-7-8-9-12(6-2)18-17(20)13-10-15(23-3)16(24-4)11-14(13)19(21)22/h10-12H,5-9H2,1-4H3,(H,18,20)
InChIKeyDCWFWQOAYWRWRA-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.70
Rot. Bonds10

About 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide

4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide (PubChem CID 110839097) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
PubChem CID110839097
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
SMILESCCCCCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O5/c1-5-7-8-9-12(6-2)18-17(20)13-10-15(23-3)16(24-4)11-14(13)19(21)22/h10-12H,5-9H2,1-4H3,(H,18,20)
InChIKeyDCWFWQOAYWRWRA-UHFFFAOYSA-N
XLogP3.70
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
2-amino-N-hexan-3-yl-4,5-dimethoxybenzamide
CID 62094732
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
CID 62161318
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-(1-aminohexan-2-yl)-5-methoxy-2-nitrobenzamide
CID 119665416
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide (CID 110839097) is 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide is CCCCCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide?
The InChIKey is DCWFWQOAYWRWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-5-7-8-9-12(6-2)18-17(20)13-10-15(23-3)16(24-4)11-14(13)19(21)22/h10-12H,5-9H2,1-4H3,(H,18,20).
What are the key properties of 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide?
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide has a molecular weight of 338.40 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide is sourced from PubChem (CID 110839097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).