1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine

C23H33N5O2 — CID 163473008

IUPAC1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine
SMILESC=C(/C=C\C(=C(/C)OC)n1cnc(C)c1)/N=C(\N)N/C(=C\C(=C)C(=C)OCC)CC
InChIInChI=1S/C23H33N5O2/c1-9-21(13-16(3)19(6)30-10-2)27-23(24)26-17(4)11-12-22(20(7)29-8)28-14-18(5)25-15-28/h11-15H,3-4,6,9-10H2,1-2,5,7-8H3,(H3,24,26,27)/b12-11-,21-13-,22-20-
InChIKeyBYCPUOJBUFPSKH-FBVCYTKGSA-N
MW411.55 g/mol
LogP4.40
Rot. Bonds11

About 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine

1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine (PubChem CID 163473008) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine.

Molecular Properties

Compound Name1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine
PubChem CID163473008
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine
SMILESC=C(/C=C\C(=C(/C)OC)n1cnc(C)c1)/N=C(\N)N/C(=C\C(=C)C(=C)OCC)CC
InChIInChI=1S/C23H33N5O2/c1-9-21(13-16(3)19(6)30-10-2)27-23(24)26-17(4)11-12-22(20(7)29-8)28-14-18(5)25-15-28/h11-15H,3-4,6,9-10H2,1-2,5,7-8H3,(H3,24,26,27)/b12-11-,21-13-,22-20-
InChIKeyBYCPUOJBUFPSKH-FBVCYTKGSA-N
XLogP4.40
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine
CID 143987666
1-(3-Methoxy-5-methylhexa-2,4-dien-2-yl)-4-methylimidazole
CID 90746551
1-(6-Methoxy-4-methylcyclohexa-2,4-dien-1-yl)-4-methylimidazole
CID 91104047
(5E)-4-methoxy-3-methyl-5-(4-methylimidazol-1-yl)-2,7-dihydroazocin-8-amine
CID 91120605
1-(8-Methoxy-6-methylocta-1,4,6-trien-3-yl)-4-methylimidazole
CID 91322797
O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine
CID 91474179
3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine
CID 123532120
N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine
CID 129215274
2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene
CID 142805850
(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene
CID 143343921
ethane;1-[(2Z,4Z)-2-methoxy-6-methylhepta-2,4-dien-3-yl]-4-methylimidazole
CID 144019947
[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate
CID 146590051

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine?
The IUPAC name of 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine (CID 163473008) is 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine.
What is the SMILES notation for 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine?
The canonical SMILES for 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine is C=C(/C=C\C(=C(/C)OC)n1cnc(C)c1)/N=C(\N)N/C(=C\C(=C)C(=C)OCC)CC.
What is the InChIKey of 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine?
The InChIKey is BYCPUOJBUFPSKH-FBVCYTKGSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-9-21(13-16(3)19(6)30-10-2)27-23(24)26-17(4)11-12-22(20(7)29-8)28-14-18(5)25-15-28/h11-15H,3-4,6,9-10H2,1-2,5,7-8H3,(H3,24,26,27)/b12-11-,21-13-,22-20-.
What are the key properties of 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine?
1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-6-ethoxy-5-methylidenehepta-3,6-dien-3-yl]-2-[(3Z,5Z)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-1,3,5-trien-2-yl]guanidine is sourced from PubChem (CID 163473008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).