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

IUPACacetylene;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
SMILESC#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
InChIInChI=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+;;;
InChIKeyYWCWPWDPJOBROV-SJSAFOQWSA-N
MW634.88 g/mol
LogP9.00
Rot. Bonds13

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 Nameacetylene;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 CID156718051
Molecular FormulaC41H51FN4O
Molecular Weight634.88 g/mol
Exact Mass634.40
IUPAC Nameacetylene;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
SMILESC#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
InChIInChI=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+;;;
InChIKeyYWCWPWDPJOBROV-SJSAFOQWSA-N
XLogP9.00
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

4-cyclopropyloxy-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-3-methoxybenzamide;methanamine
CID 164911508
1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
CID 156718349
N-[2-[5-ethyl-6-(4-fluorophenyl)-4-(2-methylbutan-2-yl)-2-pyridinyl]ethyl]-1H-indole-5-carboxamide
CID 165395528
N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-2-cyclopropylethanamine;ethane;8-methoxy-3-methyl-6-propa-1,2-dienylquinoline;prop-1-en-1-amine
CID 156718238
N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine
CID 156718355
N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine
CID 165395498
ethane;N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine;methanethiol
CID 156718354
N-[2-[3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
CID 166680777
(E)-2-aminoethenol;5-(2-cyclopropyloxy-4-methylphenyl)-2-(trifluoromethyl)pyridine;N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;1,1,1-trifluoroethane
CID 156718106
ethyl 1-[4-ethoxy-2-(4-fluorophenyl)quinoline-6-carbonyl]piperidine-4-carboxylate
CID 46319079
8-[cyclopropyl(methyl)amino]-N-[2-[7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]quinoline-6-carboxamide;ethanol;methane
CID 156718125

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).