N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide

C23H36N6O2 — CID 139324824

IUPACN-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide
SMILESCCC(NC1CCCCC1)C(CO)CNc1nc2ccccc2nc1C(=O)NC(C)N
InChIInChI=1S/C23H36N6O2/c1-3-18(27-17-9-5-4-6-10-17)16(14-30)13-25-22-21(23(31)26-15(2)24)28-19-11-7-8-12-20(19)29-22/h7-8,11-12,15-18,27,30H,3-6,9-10,13-14,24H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyOUWAFZHGPXHVKT-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.39
Rot. Bonds10

About N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide

N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide (PubChem CID 139324824) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide
PubChem CID139324824
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC NameN-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide
SMILESCCC(NC1CCCCC1)C(CO)CNc1nc2ccccc2nc1C(=O)NC(C)N
InChIInChI=1S/C23H36N6O2/c1-3-18(27-17-9-5-4-6-10-17)16(14-30)13-25-22-21(23(31)26-15(2)24)28-19-11-7-8-12-20(19)29-22/h7-8,11-12,15-18,27,30H,3-6,9-10,13-14,24H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyOUWAFZHGPXHVKT-UHFFFAOYSA-N
XLogP2.39
TPSA125.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(cyclohexylamino)-2-[[[3-(1,3-oxazol-2-yl)quinolin-2-yl]amino]methyl]pentan-1-ol
CID 139325162
N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
CID 139324613
N-(1-aminoethylidene)-2-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 123345563
N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 139324541
ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate
CID 123210006
1-[2-[[(2S)-3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinolin-3-yl]ethanone
CID 139324725
2-(cyclohexylamino)-1-phenylbutan-1-ol
CID 82312145
2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
CID 123680254
2-(cyclopentylamino)-3-phenylbutan-1-ol
CID 61309786
2-(cyclooctylamino)-3-methylpentan-1-ol
CID 115891669
1-cyclopropyl-N'-(3-methylquinoxalin-2-yl)ethane-1,2-diamine
CID 63759107
N-[1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 4051543

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide?
The IUPAC name of N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide (CID 139324824) is N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide is CCC(NC1CCCCC1)C(CO)CNc1nc2ccccc2nc1C(=O)NC(C)N.
What is the InChIKey of N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide?
The InChIKey is OUWAFZHGPXHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-3-18(27-17-9-5-4-6-10-17)16(14-30)13-25-22-21(23(31)26-15(2)24)28-19-11-7-8-12-20(19)29-22/h7-8,11-12,15-18,27,30H,3-6,9-10,13-14,24H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide?
N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 2.39, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide is sourced from PubChem (CID 139324824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).