4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide

C25H41N3 — CID 123659886

IUPAC4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide
SMILESCCC=C(C(C)=C(CC)C1=CC(CCCC(C)N)=CCC(C)=C1C)/C(N)=N/C
InChIInChI=1S/C25H41N3/c1-8-11-23(25(27)28-7)20(6)22(9-2)24-16-21(13-10-12-18(4)26)15-14-17(3)19(24)5/h11,15-16,18H,8-10,12-14,26H2,1-7H3,(H2,27,28)
InChIKeyZCCCSPQBAMLDMX-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.15
Rot. Bonds9

About 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide

4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide (PubChem CID 123659886) has the molecular formula C25H41N3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide.

Molecular Properties

Compound Name4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide
PubChem CID123659886
Molecular FormulaC25H41N3
Molecular Weight383.62 g/mol
Exact Mass383.33
IUPAC Name4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide
SMILESCCC=C(C(C)=C(CC)C1=CC(CCCC(C)N)=CCC(C)=C1C)/C(N)=N/C
InChIInChI=1S/C25H41N3/c1-8-11-23(25(27)28-7)20(6)22(9-2)24-16-21(13-10-12-18(4)26)15-14-17(3)19(24)5/h11,15-16,18H,8-10,12-14,26H2,1-7H3,(H2,27,28)
InChIKeyZCCCSPQBAMLDMX-UHFFFAOYSA-N
XLogP6.15
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminohexa-1,3-dienyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 73430801
N'-[(2,5,6-trimethylcyclonona-1,3,4,6,7-pentaen-1-yl)methyl]octadecanimidamide
CID 123384229
(6Z)-5-[(5Z)-5,7-dimethylocta-3,5,7-trien-4-yl]-6-(2-methylbut-2-enylidene)-2,3-dihydroazepin-7-amine
CID 123413789
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-amine
CID 142244110
(5Z)-5-[(E)-9-amino-3-methylnon-2-enylidene]-6-methylidene-3-pentylpyridin-2-amine
CID 155275332
N'-(1-cyclohexa-1,3-dien-1-ylethyl)cyclohexa-1,3-diene-1-carboximidamide
CID 163899394
(3Z,5E)-2-(aminomethylidene)-3-ethylidene-5,6,8-trimethyl-N'-propan-2-ylnona-5,7-dienimidamide
CID 173759246
2-[(1E,3E)-5-aminohexa-1,3-dienyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18340017
5-methyl-2-propyl-3,4-dihydro-2H-azepin-7-amine
CID 85891607

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide?
The IUPAC name of 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide (CID 123659886) is 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide.
What is the SMILES notation for 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide?
The canonical SMILES for 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide is CCC=C(C(C)=C(CC)C1=CC(CCCC(C)N)=CCC(C)=C1C)/C(N)=N/C.
What is the InChIKey of 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide?
The InChIKey is ZCCCSPQBAMLDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3/c1-8-11-23(25(27)28-7)20(6)22(9-2)24-16-21(13-10-12-18(4)26)15-14-17(3)19(24)5/h11,15-16,18H,8-10,12-14,26H2,1-7H3,(H2,27,28).
What are the key properties of 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide?
4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide has a molecular weight of 383.62 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminopentyl)-6,7-dimethylcyclohepta-1,3,6-trien-1-yl]-N',3-dimethyl-2-propylidenehex-3-enimidamide is sourced from PubChem (CID 123659886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).