but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane

C47H82F2N4 — CID 143354784

IUPACbut-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C.C=CCC.CCC
InChIInChI=1S/C40H66F2N4.C4H8.C3H8/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42;1-3-4-2;1-3-2/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyFBTLSRVOTYMWNX-UHFFFAOYSA-N
MW741.20 g/mol
LogP12.87
Rot. Bonds19

About but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane

but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane (PubChem CID 143354784) has the molecular formula C47H82F2N4 and a molecular weight of 741.20 g/mol. Its IUPAC name is but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane.

Molecular Properties

Compound Namebut-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
PubChem CID143354784
Molecular FormulaC47H82F2N4
Molecular Weight741.20 g/mol
Exact Mass740.65
IUPAC Namebut-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C.C=CCC.CCC
InChIInChI=1S/C40H66F2N4.C4H8.C3H8/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42;1-3-4-2;1-3-2/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyFBTLSRVOTYMWNX-UHFFFAOYSA-N
XLogP12.87
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 512.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The IUPAC name of but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane (CID 143354784) is but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane.
What is the SMILES notation for but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The canonical SMILES for but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane is C=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C.C=CCC.CCC.
What is the InChIKey of but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The InChIKey is FBTLSRVOTYMWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66F2N4.C4H8.C3H8/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42;1-3-4-2;1-3-2/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3;3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane has a molecular weight of 741.20 g/mol, XLogP of 12.87, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane is sourced from PubChem (CID 143354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).