3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine

C25H38N4O2 — CID 123413642

IUPAC3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine
SMILESC=C(OCC)c1nc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1
InChIInChI=1S/C25H38N4O2/c1-6-20(27-19-11-9-8-10-12-19)23(30-5)16-26-25-24(18(4)31-7-2)28-22-15-17(3)13-14-21(22)29-25/h13-15,19-20,23,27H,4,6-12,16H2,1-3,5H3,(H,26,29)
InChIKeyAPTIMZKVWNCYIY-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.07
Rot. Bonds11

About 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine

3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine (PubChem CID 123413642) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine
PubChem CID123413642
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine
SMILESC=C(OCC)c1nc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1
InChIInChI=1S/C25H38N4O2/c1-6-20(27-19-11-9-8-10-12-19)23(30-5)16-26-25-24(18(4)31-7-2)28-22-15-17(3)13-14-21(22)29-25/h13-15,19-20,23,27H,4,6-12,16H2,1-3,5H3,(H,26,29)
InChIKeyAPTIMZKVWNCYIY-UHFFFAOYSA-N
XLogP5.07
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine?
The IUPAC name of 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine (CID 123413642) is 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine?
The canonical SMILES for 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine is C=C(OCC)c1nc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1.
What is the InChIKey of 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine?
The InChIKey is APTIMZKVWNCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-6-20(27-19-11-9-8-10-12-19)23(30-5)16-26-25-24(18(4)31-7-2)28-22-15-17(3)13-14-21(22)29-25/h13-15,19-20,23,27H,4,6-12,16H2,1-3,5H3,(H,26,29).
What are the key properties of 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine?
3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine has a molecular weight of 426.61 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine is sourced from PubChem (CID 123413642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).