3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide

C16H17N3O4 — CID 91652715

IUPAC3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cncc(C)c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H17N3O4/c1-10-4-12(8-17-7-10)9-18-16(20)13-5-14(19(21)22)11(2)15(6-13)23-3/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeyZZMAGZZGQKVUIT-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.55
Rot. Bonds5

About 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide

3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide (PubChem CID 91652715) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide
PubChem CID91652715
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cncc(C)c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H17N3O4/c1-10-4-12(8-17-7-10)9-18-16(20)13-5-14(19(21)22)11(2)15(6-13)23-3/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeyZZMAGZZGQKVUIT-UHFFFAOYSA-N
XLogP2.55
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 91652580
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
CID 99829047
N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
CID 18155533
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27756991
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
CID 55800772
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide?
The IUPAC name of 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide (CID 91652715) is 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide is COc1cc(C(=O)NCc2cncc(C)c2)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide?
The InChIKey is ZZMAGZZGQKVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-4-12(8-17-7-10)9-18-16(20)13-5-14(19(21)22)11(2)15(6-13)23-3/h4-8H,9H2,1-3H3,(H,18,20).
What are the key properties of 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide?
3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide has a molecular weight of 315.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 91652715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).