N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride

C17H26ClN3O3 — CID 119621424

IUPACN-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1cc(C(=O)NCCNC2CCCCCC2)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-13-10-14(12-16(11-13)20(22)23)17(21)19-9-8-18-15-6-4-2-3-5-7-15;/h10-12,15,18H,2-9H2,1H3,(H,19,21);1H
InChIKeyRUBIGWQQGBTZCT-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.37
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride (PubChem CID 119621424) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
PubChem CID119621424
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1cc(C(=O)NCCNC2CCCCCC2)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-13-10-14(12-16(11-13)20(22)23)17(21)19-9-8-18-15-6-4-2-3-5-7-15;/h10-12,15,18H,2-9H2,1H3,(H,19,21);1H
InChIKeyRUBIGWQQGBTZCT-UHFFFAOYSA-N
XLogP3.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.37
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-nitrobenzamide;hydrochloride
CID 119621295
3-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylbenzamide
CID 115306479
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119619170
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
CID 112701331
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride (CID 119621424) is N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride is Cc1cc(C(=O)NCCNC2CCCCCC2)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride?
The InChIKey is RUBIGWQQGBTZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-13-10-14(12-16(11-13)20(22)23)17(21)19-9-8-18-15-6-4-2-3-5-7-15;/h10-12,15,18H,2-9H2,1H3,(H,19,21);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 3.37, 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-methyl-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119621424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).