Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine

C₄₁H₅₁FN₄O — CID 156718051

About Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine

Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine (PubChem CID 156718051) has the molecular formula C₄₁H₅₁FN₄O and a molecular weight of 634.88 g/mol. Its IUPAC name is acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine.

Molecular Properties

• Compound Name: Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine
• PubChem CID: 156718051
• Molecular Formula: C₄₁H₅₁FN₄O
• Molecular Weight: 634.88 g/mol
• Exact Mass: 634.40
• IUPAC Name: acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine
• SMILES: C#C.C#C/C=N/C(=C\C)c1ccc(C(=C)NCCc2cc(C(C)CC)c(CC)c(-c3ccc(F)cc3)n2)cc1OC1CC1.C=C.CN
• InChI: InChI=1S/C36H40FN3O.C2H4.C2H2.CH5N/c1-7-20-39-34(10-4)32-18-13-27(22-35(32)41-30-16-17-30)25(6)38-21-19-29-23-33(24(5)8-2)31(9-3)36(40-29)26-11-14-28(37)15-12-26;3*1-2/h1,10-15,18,20,22-24,30,38H,6,8-9,16-17,19,21H2,2-5H3;1-2H2;1-2H;2H2,1H3/b34-10-,39-20+
• InChIKey: YWCWPWDPJOBROV-SJSAFOQWSA-N
• XLogP: 9.00
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.88
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine?

The IUPAC name of Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine (CID 156718051) is acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine.

What is the SMILES notation for Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine?

The canonical SMILES for Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine is C#C.C#C/C=N/C(=C\C)c1ccc(C(=C)NCCc2cc(C(C)CC)c(CC)c(-c3ccc(F)cc3)n2)cc1OC1CC1.C=C.CN.

What is the InChIKey of Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine?

The InChIKey is YWCWPWDPJOBROV-SJSAFOQWSA-N. The full InChI is InChI=1S/C36H40FN3O.C2H4.C2H2.CH5N/c1-7-20-39-34(10-4)32-18-13-27(22-35(32)41-30-16-17-30)25(6)38-21-19-29-23-33(24(5)8-2)31(9-3)36(40-29)26-11-14-28(37)15-12-26;3*1-2/h1,10-15,18,20,22-24,30,38H,6,8-9,16-17,19,21H2,2-5H3;1-2H2;1-2H;2H2,1H3/b34-10-,39-20+;;;.

What are the key properties of Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine?

Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine has a molecular weight of 634.88 g/mol, XLogP of 9.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine is sourced from PubChem (CID 156718051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156718051 — identifiers, structure, computed properties (public domain)

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