N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride

C16H24ClN3O3 — CID 119621295

IUPACN-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3.ClH/c20-16(13-6-5-9-15(12-13)19(21)22)18-11-10-17-14-7-3-1-2-4-8-14;/h5-6,9,12,14,17H,1-4,7-8,10-11H2,(H,18,20);1H
InChIKeyLBWQAZVYELAHBB-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride (PubChem CID 119621295) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
PubChem CID119621295
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3.ClH/c20-16(13-6-5-9-15(12-13)19(21)22)18-11-10-17-14-7-3-1-2-4-8-14;/h5-6,9,12,14,17H,1-4,7-8,10-11H2,(H,18,20);1H
InChIKeyLBWQAZVYELAHBB-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-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119619170
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[2-(cycloheptylamino)ethyl]-2-oxo-1H-pyridine-4-carboxamide;hydrochloride
CID 119619715
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 46461541

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride (CID 119621295) is N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride is Cl.O=C(NCCNC1CCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is LBWQAZVYELAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c20-16(13-6-5-9-15(12-13)19(21)22)18-11-10-17-14-7-3-1-2-4-8-14;/h5-6,9,12,14,17H,1-4,7-8,10-11H2,(H,18,20);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-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]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).