4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

C18H20N4O3 — CID 37482686

IUPAC4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCCC3)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-13-4-6-15(10-16(13)22(24)25)18(23)20-12-14-5-7-17(19-11-14)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,23)
InChIKeyKWQZCZDDRMVYSA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.83
Rot. Bonds5

About 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 37482686) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
PubChem CID37482686
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCCC3)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-13-4-6-15(10-16(13)22(24)25)18(23)20-12-14-5-7-17(19-11-14)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,23)
InChIKeyKWQZCZDDRMVYSA-UHFFFAOYSA-N
XLogP2.83
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.83
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

4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 47048499
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
2,4-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528042
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
4-(dimethylsulfamoyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528100

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (CID 37482686) is 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)NCc2ccc(N3CCCC3)nc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is KWQZCZDDRMVYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-13-4-6-15(10-16(13)22(24)25)18(23)20-12-14-5-7-17(19-11-14)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,23).
What are the key properties of 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 340.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 37482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).