(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal

C22H27FN6O2 — CID 155030892

IUPAC(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal
SMILESC=N/C=C(C(=C/C=O)/CCN(C)C)\c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C22H27FN6O2/c1-24-12-18(16(7-10-30)6-9-28(2)3)22-27-26-15-29(22)14-25-13-19-17-8-11-31-21(17)5-4-20(19)23/h4-5,7,10,12,15,25H,1,6,8-9,11,13-14H2,2-3H3/b16-7+,18-12-
InChIKeyRQTQCSDNBOJTCO-SCDLSDBYSA-N
MW426.50 g/mol
LogP2.22
Rot. Bonds11

About (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal

(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal (PubChem CID 155030892) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal
PubChem CID155030892
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal
SMILESC=N/C=C(C(=C/C=O)/CCN(C)C)\c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C22H27FN6O2/c1-24-12-18(16(7-10-30)6-9-28(2)3)22-27-26-15-29(22)14-25-13-19-17-8-11-31-21(17)5-4-20(19)23/h4-5,7,10,12,15,25H,1,6,8-9,11,13-14H2,2-3H3/b16-7+,18-12-
InChIKeyRQTQCSDNBOJTCO-SCDLSDBYSA-N
XLogP2.22
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal with MolForge

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Related Compounds

(Z)-3-[(Z)-2-[amino(methyl)amino]-1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1,2,4-triazol-3-yl]ethenyl]-N-propylpent-3-en-2-imine
CID 137446313
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
CID 138515956
tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
CID 138516366
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
CID 138516367
N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine
CID 155030903
4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 155030904
cyclopropyl-[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155030905
methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155030906
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine
CID 155030940
[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 155030949
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-6-methyl-8-(1-methylsulfanylpiperidin-4-yl)-5H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 155030961
(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal
CID 155030964

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal?
The IUPAC name of (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal (CID 155030892) is (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal is C=N/C=C(C(=C/C=O)/CCN(C)C)\c1nncn1CNCc1c(F)ccc2c1CCO2.
What is the InChIKey of (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal?
The InChIKey is RQTQCSDNBOJTCO-SCDLSDBYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-24-12-18(16(7-10-30)6-9-28(2)3)22-27-26-15-29(22)14-25-13-19-17-8-11-31-21(17)5-4-20(19)23/h4-5,7,10,12,15,25H,1,6,8-9,11,13-14H2,2-3H3/b16-7+,18-12-.
What are the key properties of (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal?
(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal has a molecular weight of 426.50 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal is sourced from PubChem (CID 155030892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).