N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide

C17H25N3O4 — CID 119620943

IUPACN-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-24-16-9-8-13(12-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21)
InChIKeyJELCZDGMVWEDLI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.65
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 119620943) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID119620943
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-24-16-9-8-13(12-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21)
InChIKeyJELCZDGMVWEDLI-UHFFFAOYSA-N
XLogP2.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(2-amino-2-oxoethoxy)-N-[2-(cycloheptylamino)ethyl]-3-methoxybenzamide
CID 119619542
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-propan-2-yloxybenzamide;hydrochloride
CID 119620952
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide (CID 119620943) is N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is JELCZDGMVWEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-24-16-9-8-13(12-15(16)20(22)23)17(21)19-11-10-18-14-6-4-2-3-5-7-14/h8-9,12,14,18H,2-7,10-11H2,1H3,(H,19,21).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 119620943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).