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

C21H31ClN4O3 — CID 119620738

IUPACN-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C21H30N4O3.ClH/c26-19(23-14-13-22-16-7-3-1-2-4-8-16)11-12-21(28)25-15-20(27)24-17-9-5-6-10-18(17)25;/h5-6,9-10,16,22H,1-4,7-8,11-15H2,(H,23,26)(H,24,27);1H
InChIKeyFMDUHOKFSRMFLH-UHFFFAOYSA-N
MW422.96 g/mol
LogP2.60
Rot. Bonds7

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

N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride (PubChem CID 119620738) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
PubChem CID119620738
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
SMILESCl.O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C21H30N4O3.ClH/c26-19(23-14-13-22-16-7-3-1-2-4-8-16)11-12-21(28)25-15-20(27)24-17-9-5-6-10-18(17)25;/h5-6,9-10,16,22H,1-4,7-8,11-15H2,(H,23,26)(H,24,27);1H
InChIKeyFMDUHOKFSRMFLH-UHFFFAOYSA-N
XLogP2.60
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
N-[1-(aminomethyl)cyclopentyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119567299
N-[(1R,2R)-2-tert-butylcyclohexyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 39635856
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 55634150
1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176060
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride
CID 119633446
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
2-cyclopropyl-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]acetic acid
CID 119213630

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride (CID 119620738) is N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride is Cl.O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride?
The InChIKey is FMDUHOKFSRMFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.ClH/c26-19(23-14-13-22-16-7-3-1-2-4-8-16)11-12-21(28)25-15-20(27)24-17-9-5-6-10-18(17)25;/h5-6,9-10,16,22H,1-4,7-8,11-15H2,(H,23,26)(H,24,27);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride is sourced from PubChem (CID 119620738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).