N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride

C21H32ClN3O2 — CID 119619374

IUPACN-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride
SMILESCl.O=C(CCN1C(=O)CCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C21H31N3O2.ClH/c25-20(23-15-14-22-18-8-3-1-2-4-9-18)13-16-24-19-10-6-5-7-17(19)11-12-21(24)26;/h5-7,10,18,22H,1-4,8-9,11-16H2,(H,23,25);1H
InChIKeyNKJIOFCEVJBXMX-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.21
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride (PubChem CID 119619374) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride
PubChem CID119619374
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride
SMILESCl.O=C(CCN1C(=O)CCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C21H31N3O2.ClH/c25-20(23-15-14-22-18-8-3-1-2-4-9-18)13-16-24-19-10-6-5-7-17(19)11-12-21(24)26;/h5-7,10,18,22H,1-4,8-9,11-16H2,(H,23,25);1H
InChIKeyNKJIOFCEVJBXMX-UHFFFAOYSA-N
XLogP3.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride (CID 119619374) is N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride is Cl.O=C(CCN1C(=O)CCc2ccccc21)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride?
The InChIKey is NKJIOFCEVJBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c25-20(23-15-14-22-18-8-3-1-2-4-9-18)13-16-24-19-10-6-5-7-17(19)11-12-21(24)26;/h5-7,10,18,22H,1-4,8-9,11-16H2,(H,23,25);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 119619374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).