N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide

C24H34IN5 — CID 139420076

IUPACN'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide
SMILESC=C(C)N/C(I)=N/C1CCC(Cc2cc(N3CCCCC3)cc3c2=NCCN=3)CC1
InChIInChI=1S/C24H34IN5/c1-17(2)28-24(25)29-20-8-6-18(7-9-20)14-19-15-21(30-12-4-3-5-13-30)16-22-23(19)27-11-10-26-22/h15-16,18,20H,1,3-14H2,2H3,(H,28,29)
InChIKeyOLKPZGXICMJOBK-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.95
Rot. Bonds5

About N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide

N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide (PubChem CID 139420076) has the molecular formula C24H34IN5 and a molecular weight of 519.48 g/mol. Its IUPAC name is N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide.

Molecular Properties

Compound NameN'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide
PubChem CID139420076
Molecular FormulaC24H34IN5
Molecular Weight519.48 g/mol
Exact Mass519.19
IUPAC NameN'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide
SMILESC=C(C)N/C(I)=N/C1CCC(Cc2cc(N3CCCCC3)cc3c2=NCCN=3)CC1
InChIInChI=1S/C24H34IN5/c1-17(2)28-24(25)29-20-8-6-18(7-9-20)14-19-15-21(30-12-4-3-5-13-30)16-22-23(19)27-11-10-26-22/h15-16,18,20H,1,3-14H2,2H3,(H,28,29)
InChIKeyOLKPZGXICMJOBK-UHFFFAOYSA-N
XLogP3.95
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide?
The IUPAC name of N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide (CID 139420076) is N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide.
What is the SMILES notation for N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide?
The canonical SMILES for N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide is C=C(C)N/C(I)=N/C1CCC(Cc2cc(N3CCCCC3)cc3c2=NCCN=3)CC1.
What is the InChIKey of N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide?
The InChIKey is OLKPZGXICMJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34IN5/c1-17(2)28-24(25)29-20-8-6-18(7-9-20)14-19-15-21(30-12-4-3-5-13-30)16-22-23(19)27-11-10-26-22/h15-16,18,20H,1,3-14H2,2H3,(H,28,29).
What are the key properties of N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide?
N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide has a molecular weight of 519.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide is sourced from PubChem (CID 139420076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).