2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide

C31H47N5 — CID 139420164

IUPAC2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide
SMILESC=C(C)N/C(=N\C1CCC(Cc2cc(N(C)CCCCC)cc3c2=NCCN=3)CC1)C1=C(C)CCC1
InChIInChI=1S/C31H47N5/c1-6-7-8-18-36(5)27-20-25(30-29(21-27)32-16-17-33-30)19-24-12-14-26(15-13-24)35-31(34-22(2)3)28-11-9-10-23(28)4/h20-21,24,26H,2,6-19H2,1,3-5H3,(H,34,35)
InChIKeyUJVZSQOYRBVLLJ-UHFFFAOYSA-N
MW489.75 g/mol
LogP5.69
Rot. Bonds10

About 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide

2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide (PubChem CID 139420164) has the molecular formula C31H47N5 and a molecular weight of 489.75 g/mol. Its IUPAC name is 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide.

Molecular Properties

Compound Name2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide
PubChem CID139420164
Molecular FormulaC31H47N5
Molecular Weight489.75 g/mol
Exact Mass489.38
IUPAC Name2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide
SMILESC=C(C)N/C(=N\C1CCC(Cc2cc(N(C)CCCCC)cc3c2=NCCN=3)CC1)C1=C(C)CCC1
InChIInChI=1S/C31H47N5/c1-6-7-8-18-36(5)27-20-25(30-29(21-27)32-16-17-33-30)19-24-12-14-26(15-13-24)35-31(34-22(2)3)28-11-9-10-23(28)4/h20-21,24,26H,2,6-19H2,1,3-5H3,(H,34,35)
InChIKeyUJVZSQOYRBVLLJ-UHFFFAOYSA-N
XLogP5.69
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide with MolForge

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Related Compounds

3,6-Ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine
CID 123709314
N'-[4-[(7-piperidin-1-yl-2,3-dihydroquinoxalin-5-yl)methyl]cyclohexyl]-N-prop-1-en-2-ylcarbamimidoyl iodide
CID 139420076
2-Methyl-4-methylidene-7-[4-methyl-3-(4-methylcyclohexyl)pent-1-en-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine
CID 140901285
9-[4-(6-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 146428572
6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
CID 173381875
4-N,4-N-dimethyl-2-N-[4-(2-methylbutyl)cyclohexyl]-6,7-dihydroquinazoline-2,4-diamine
CID 142230883
4-N,4-N-dimethyl-2-N-(4-propylcyclohexyl)-6,7-dihydroquinazoline-2,4-diamine
CID 142231366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide?
The IUPAC name of 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide (CID 139420164) is 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide.
What is the SMILES notation for 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide?
The canonical SMILES for 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide is C=C(C)N/C(=N\C1CCC(Cc2cc(N(C)CCCCC)cc3c2=NCCN=3)CC1)C1=C(C)CCC1.
What is the InChIKey of 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide?
The InChIKey is UJVZSQOYRBVLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5/c1-6-7-8-18-36(5)27-20-25(30-29(21-27)32-16-17-33-30)19-24-12-14-26(15-13-24)35-31(34-22(2)3)28-11-9-10-23(28)4/h20-21,24,26H,2,6-19H2,1,3-5H3,(H,34,35).
What are the key properties of 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide?
2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide has a molecular weight of 489.75 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[4-[[7-[methyl(pentyl)amino]-2,3-dihydroquinoxalin-5-yl]methyl]cyclohexyl]-N-prop-1-en-2-ylcyclopentene-1-carboximidamide is sourced from PubChem (CID 139420164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).