2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide

C19H28N4O3 — CID 133454478

IUPAC2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C19H28N4O3/c1-20-19(24)17-13-15(23(25)26)8-9-18(17)22-12-6-7-16(14-22)21-10-4-2-3-5-11-21/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,24)
InChIKeyNYYQODYWSKYBSF-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.80
Rot. Bonds4

About 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide

2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 133454478) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID133454478
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C19H28N4O3/c1-20-19(24)17-13-15(23(25)26)8-9-18(17)22-12-6-7-16(14-22)21-10-4-2-3-5-11-21/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,24)
InChIKeyNYYQODYWSKYBSF-UHFFFAOYSA-N
XLogP2.80
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
2-[(1-cyclohexylpiperidin-3-yl)amino]-N-methyl-5-nitrobenzamide
CID 86904420
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86934501
N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide
CID 133345653
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide (CID 133454478) is 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is NYYQODYWSKYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-20-19(24)17-13-15(23(25)26)8-9-18(17)22-12-6-7-16(14-22)21-10-4-2-3-5-11-21/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,24).
What are the key properties of 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide?
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 360.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133454478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).