N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride

C16H24ClN3O3 — CID 91645413

IUPACN-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3.ClH/c20-16(14-9-5-6-10-15(14)19(21)22)18-12-11-17-13-7-3-1-2-4-8-13;/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,20);1H
InChIKeyUTAAJFUOSBOOHW-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride (PubChem CID 91645413) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
PubChem CID91645413
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3.ClH/c20-16(14-9-5-6-10-15(14)19(21)22)18-12-11-17-13-7-3-1-2-4-8-13;/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,20);1H
InChIKeyUTAAJFUOSBOOHW-UHFFFAOYSA-N
XLogP3.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.06
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-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119620500
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride (CID 91645413) is N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride is Cl.O=C(NCCNC1CCCCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is UTAAJFUOSBOOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c20-16(14-9-5-6-10-15(14)19(21)22)18-12-11-17-13-7-3-1-2-4-8-13;/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,20);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 91645413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).