(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile

C34H44FN9 — CID 174104061

IUPAC(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile
SMILESC=CC(=C)Nc1cc(NCN=C(/C(C#N)=C\N=C)c2cc(F)c3nc(C)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H44FN9/c1-11-23(5)40-30-18-29(25(12-2)16-31(30)43(10)14-13-42(8)9)38-21-39-33(27(19-36)20-37-7)26-15-28(35)34-32(17-26)44(22(3)4)24(6)41-34/h11,15-18,20,22,38,40H,1,5,7,12-14,21H2,2-4,6,8-10H3/b27-20-,39-33?
InChIKeySGMZFKBMHOHFRO-WJXAWUGLSA-N
MW597.79 g/mol
LogP6.70
Rot. Bonds15

About (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile

(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile (PubChem CID 174104061) has the molecular formula C34H44FN9 and a molecular weight of 597.79 g/mol. Its IUPAC name is (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile
PubChem CID174104061
Molecular FormulaC34H44FN9
Molecular Weight597.79 g/mol
Exact Mass597.37
IUPAC Name(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile
SMILESC=CC(=C)Nc1cc(NCN=C(/C(C#N)=C\N=C)c2cc(F)c3nc(C)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H44FN9/c1-11-23(5)40-30-18-29(25(12-2)16-31(30)43(10)14-13-42(8)9)38-21-39-33(27(19-36)20-37-7)26-15-28(35)34-32(17-26)44(22(3)4)24(6)41-34/h11,15-18,20,22,38,40H,1,5,7,12-14,21H2,2-4,6,8-10H3/b27-20-,39-33?
InChIKeySGMZFKBMHOHFRO-WJXAWUGLSA-N
XLogP6.70
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile (CID 174104061) is (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile is C=CC(=C)Nc1cc(NCN=C(/C(C#N)=C\N=C)c2cc(F)c3nc(C)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C.
What is the InChIKey of (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile?
The InChIKey is SGMZFKBMHOHFRO-WJXAWUGLSA-N. The full InChI is InChI=1S/C34H44FN9/c1-11-23(5)40-30-18-29(25(12-2)16-31(30)43(10)14-13-42(8)9)38-21-39-33(27(19-36)20-37-7)26-15-28(35)34-32(17-26)44(22(3)4)24(6)41-34/h11,15-18,20,22,38,40H,1,5,7,12-14,21H2,2-4,6,8-10H3/b27-20-,39-33?.
What are the key properties of (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile?
(E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile has a molecular weight of 597.79 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N-[[5-(buta-1,3-dien-2-ylamino)-4-[2-(dimethylamino)ethyl-methylamino]-2-ethylanilino]methyl]-C-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)carbonimidoyl]-3-(methylideneamino)prop-2-enenitrile is sourced from PubChem (CID 174104061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).