(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide

C29H39FN6 — CID 176521080

IUPAC(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide
SMILES[H]/N=C(\C=C(/C)CN(C)C(=C)CC)/N=C(/C=C1/C=C(C2=C(C)/C(=C/C)NCC/N=C\2)C(F)=CC1)NC=C
InChIInChI=1S/C29H39FN6/c1-8-21(5)36(7)19-20(4)15-28(31)35-29(33-10-3)17-23-11-12-26(30)24(16-23)25-18-32-13-14-34-27(9-2)22(25)6/h9-10,12,15-18,34H,3,5,8,11,13-14,19H2,1-2,4,6-7H3,(H2,31,33,35)/b20-15+,23-17+,25-22?,27-9-,32-18-
InChIKeyMATSMTMAKOBASO-UHZHGGCNSA-N
MW490.67 g/mol
LogP5.90
Rot. Bonds8

About (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide

(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide (PubChem CID 176521080) has the molecular formula C29H39FN6 and a molecular weight of 490.67 g/mol. Its IUPAC name is (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide
PubChem CID176521080
Molecular FormulaC29H39FN6
Molecular Weight490.67 g/mol
Exact Mass490.32
IUPAC Name(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide
SMILES[H]/N=C(\C=C(/C)CN(C)C(=C)CC)/N=C(/C=C1/C=C(C2=C(C)/C(=C/C)NCC/N=C\2)C(F)=CC1)NC=C
InChIInChI=1S/C29H39FN6/c1-8-21(5)36(7)19-20(4)15-28(31)35-29(33-10-3)17-23-11-12-26(30)24(16-23)25-18-32-13-14-34-27(9-2)22(25)6/h9-10,12,15-18,34H,3,5,8,11,13-14,19H2,1-2,4,6-7H3,(H2,31,33,35)/b20-15+,23-17+,25-22?,27-9-,32-18-
InChIKeyMATSMTMAKOBASO-UHZHGGCNSA-N
XLogP5.90
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide?
The IUPAC name of (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide (CID 176521080) is (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide.
What is the SMILES notation for (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide?
The canonical SMILES for (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide is [H]/N=C(\C=C(/C)CN(C)C(=C)CC)/N=C(/C=C1/C=C(C2=C(C)/C(=C/C)NCC/N=C\2)C(F)=CC1)NC=C.
What is the InChIKey of (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide?
The InChIKey is MATSMTMAKOBASO-UHZHGGCNSA-N. The full InChI is InChI=1S/C29H39FN6/c1-8-21(5)36(7)19-20(4)15-28(31)35-29(33-10-3)17-23-11-12-26(30)24(16-23)25-18-32-13-14-34-27(9-2)22(25)6/h9-10,12,15-18,34H,3,5,8,11,13-14,19H2,1-2,4,6-7H3,(H2,31,33,35)/b20-15+,23-17+,25-22?,27-9-,32-18-.
What are the key properties of (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide?
(E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide has a molecular weight of 490.67 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[but-1-en-2-yl(methyl)amino]-N-[(2E)-1-(ethenylamino)-2-[3-[(8Z)-8-ethylidene-7-methyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethylidene]-3-methylbut-2-enimidamide is sourced from PubChem (CID 176521080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).