5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile

C25H29N3O3 — CID 123680945

IUPAC5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile
SMILESC=C(/N=C(\C)c1cccc2c1CCC2NCCO)c1ccc(OCCOC)c(C#N)c1
InChIInChI=1S/C25H29N3O3/c1-17(19-7-10-25(20(15-19)16-26)31-14-13-30-3)28-18(2)21-5-4-6-23-22(21)8-9-24(23)27-11-12-29/h4-7,10,15,24,27,29H,1,8-9,11-14H2,2-3H3/b28-18+
InChIKeyNLBDIWMXQRIYHB-MTDXEUNCSA-N
MW419.53 g/mol
LogP3.63
Rot. Bonds10

About 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile

5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile (PubChem CID 123680945) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile
PubChem CID123680945
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile
SMILESC=C(/N=C(\C)c1cccc2c1CCC2NCCO)c1ccc(OCCOC)c(C#N)c1
InChIInChI=1S/C25H29N3O3/c1-17(19-7-10-25(20(15-19)16-26)31-14-13-30-3)28-18(2)21-5-4-6-23-22(21)8-9-24(23)27-11-12-29/h4-7,10,15,24,27,29H,1,8-9,11-14H2,2-3H3/b28-18+
InChIKeyNLBDIWMXQRIYHB-MTDXEUNCSA-N
XLogP3.63
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
CID 123792230
5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
CID 123311810
2-[[4-[5-[4-(2-methoxyethoxy)-3-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
CID 123250834
4-(2-methoxyethoxy)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 63090830
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
CID 123285877
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate
CID 58344776
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethoxy)benzamide
CID 86833068
N-ethyl-4-(4-methoxybutoxy)-2,3-dihydro-1H-inden-1-amine
CID 104647071
2-[[1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 63091727
5-(3-methoxypropoxy)-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454433

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile (CID 123680945) is 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile is C=C(/N=C(\C)c1cccc2c1CCC2NCCO)c1ccc(OCCOC)c(C#N)c1.
What is the InChIKey of 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile?
The InChIKey is NLBDIWMXQRIYHB-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(19-7-10-25(20(15-19)16-26)31-14-13-30-3)28-18(2)21-5-4-6-23-22(21)8-9-24(23)27-11-12-29/h4-7,10,15,24,27,29H,1,8-9,11-14H2,2-3H3/b28-18+.
What are the key properties of 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile?
5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 123680945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).