4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide

C16H22ClN3O3 — CID 119619506

IUPAC4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O3/c17-12-7-8-14(15(11-12)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13/h7-8,11,13,18H,1-6,9-10H2,(H,19,21)
InChIKeyYPOTYZSTPMMRIN-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.29
Rot. Bonds6

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

4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide (PubChem CID 119619506) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
PubChem CID119619506
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
SMILESO=C(NCCNC1CCCCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O3/c17-12-7-8-14(15(11-12)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13/h7-8,11,13,18H,1-6,9-10H2,(H,19,21)
InChIKeyYPOTYZSTPMMRIN-UHFFFAOYSA-N
XLogP3.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.29
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

N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-fluorobenzamide
CID 81486156
cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
CID 69349258
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide (CID 119619506) is 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide is O=C(NCCNC1CCCCCC1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide?
The InChIKey is YPOTYZSTPMMRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c17-12-7-8-14(15(11-12)20(22)23)16(21)19-10-9-18-13-5-3-1-2-4-6-13/h7-8,11,13,18H,1-6,9-10H2,(H,19,21).
What are the key properties of 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide?
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide has a molecular weight of 339.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 119619506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).