2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide

C20H31N3O3 — CID 22467514

IUPAC2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCC1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-9-14-21-20(24)18-15-17(23(25)26)12-13-19(18)22-16-10-7-5-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H,21,24)
InChIKeyMJNDLJNHYOYGRA-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.04
Rot. Bonds9

About 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide

2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide (PubChem CID 22467514) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
PubChem CID22467514
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCC1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-9-14-21-20(24)18-15-17(23(25)26)12-13-19(18)22-16-10-7-5-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H,21,24)
InChIKeyMJNDLJNHYOYGRA-UHFFFAOYSA-N
XLogP5.04
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-cyano-2-(cyclopentylamino)-N-hexylbenzamide
CID 70067191
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-(cyclohexylamino)-5-nitro-N-(4-nitrophenyl)benzamide
CID 3695480
N-[(4-carbamoylphenyl)methyl]-2-(cyclopentylamino)-5-nitrobenzamide
CID 22467377
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-(cyclopentylamino)-N-(naphthalen-1-ylmethyl)-5-nitrobenzamide
CID 70067874
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
2-amino-N-(3-cyclopentylpropyl)-5-nitrobenzamide
CID 104877743
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
2-hydrazinyl-5-nitro-N-(3-propoxypropyl)benzamide
CID 82941980

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide?
The IUPAC name of 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide (CID 22467514) is 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide.
What is the SMILES notation for 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide?
The canonical SMILES for 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide is CCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCCC1.
What is the InChIKey of 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide?
The InChIKey is MJNDLJNHYOYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-3-4-9-14-21-20(24)18-15-17(23(25)26)12-13-19(18)22-16-10-7-5-6-8-11-16/h12-13,15-16,22H,2-11,14H2,1H3,(H,21,24).
What are the key properties of 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide?
2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide has a molecular weight of 361.49 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide is sourced from PubChem (CID 22467514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).