N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide

C14H19N3O4 — CID 105061010

IUPACN-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-21-13-9-10(4-5-12(13)17(19)20)14(18)16-11-3-2-7-15-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyPXEHISSMFNFUHV-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds4

About N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide

N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 105061010) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
PubChem CID105061010
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-21-13-9-10(4-5-12(13)17(19)20)14(18)16-11-3-2-7-15-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyPXEHISSMFNFUHV-UHFFFAOYSA-N
XLogP1.48
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
N-(2-aminocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783797
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
3-hydroxy-4-methoxy-N-piperidin-4-ylbenzamide
CID 79725951
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 97234210
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide (CID 105061010) is N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC2CCCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is PXEHISSMFNFUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-13-9-10(4-5-12(13)17(19)20)14(18)16-11-3-2-7-15-8-6-11/h4-5,9,11,15H,2-3,6-8H2,1H3,(H,16,18).
What are the key properties of N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide?
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 105061010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).