4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C20H24N4O5 — CID 121108816

IUPAC4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O5/c1-28-18-11-16(17(24(26)27)12-19(18)29-2)20(25)22-13-14-5-9-23(10-6-14)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H,22,25)
InChIKeyDFTBSZHAIGFJSJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.65
Rot. Bonds7

About 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 121108816) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID121108816
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O5/c1-28-18-11-16(17(24(26)27)12-19(18)29-2)20(25)22-13-14-5-9-23(10-6-14)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H,22,25)
InChIKeyDFTBSZHAIGFJSJ-UHFFFAOYSA-N
XLogP2.65
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108803
2-(4-nitrophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108772
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732295
3,4-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108808
2-(2-methoxyphenoxy)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 86263567
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86263573
1-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]indole-3-carboxamide
CID 136520105

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 121108816) is 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is DFTBSZHAIGFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-28-18-11-16(17(24(26)27)12-19(18)29-2)20(25)22-13-14-5-9-23(10-6-14)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 400.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 121108816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).