N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride

C21H33Cl2N5O — CID 139937467

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1cnc2ccccc2n1
InChIInChI=1S/C21H31N5O.2ClH/c27-21(20-16-25-18-10-4-5-11-19(18)26-20)24-13-7-6-12-22-14-15-23-17-8-2-1-3-9-17;;/h4-5,10-11,16-17,22-23H,1-3,6-9,12-15H2,(H,24,27);2*1H
InChIKeyCACTVFQDXSBZRT-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.50
Rot. Bonds10

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride

N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride (PubChem CID 139937467) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride
PubChem CID139937467
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1cnc2ccccc2n1
InChIInChI=1S/C21H31N5O.2ClH/c27-21(20-16-25-18-10-4-5-11-19(18)26-20)24-13-7-6-12-22-14-15-23-17-8-2-1-3-9-17;;/h4-5,10-11,16-17,22-23H,1-3,6-9,12-15H2,(H,24,27);2*1H
InChIKeyCACTVFQDXSBZRT-UHFFFAOYSA-N
XLogP3.50
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nps 2390
CID 7067728
Quinoxaline-2-carboxamide
CID 78857
(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
CID 24752844
N-(2-phenylethyl)quinoxaline-2-carboxamide
CID 5300647
BG-45
CID 16773791
N-(2-phenylpropyl)quinoxaline-2-carboxamide
CID 22136331
N-pyridin-3-ylquinoxaline-2-carboxamide
CID 3237194
N-cyclopentylquinoxaline-2-carboxamide
CID 3432949
N-(3-pyridinylmethyl)-2-quinoxalinecarboxamide
CID 2738421
N-(3,4-dimethylphenyl)-2-quinoxalinecarboxamide
CID 2738541
N-cyclohexylquinoxaline-2-carboxamide
CID 7678291
N-phenyl-2-quinoxalinecarboxamide
CID 822281

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride (CID 139937467) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCCNCCNC1CCCCC1)c1cnc2ccccc2n1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride?
The InChIKey is CACTVFQDXSBZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.2ClH/c27-21(20-16-25-18-10-4-5-11-19(18)26-20)24-13-7-6-12-22-14-15-23-17-8-2-1-3-9-17;;/h4-5,10-11,16-17,22-23H,1-3,6-9,12-15H2,(H,24,27);2*1H.
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride has a molecular weight of 442.44 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 139937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).