methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

C29H38N4O2 — CID 123282954

IUPACmethyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN(CC)CC
InChIInChI=1S/C29H38N4O2/c1-7-33(8-2)17-16-31-27-14-13-25-24(10-9-11-26(25)27)21(5)32-29(34-6)22-12-15-28(35-20(3)4)23(18-22)19-30/h9-12,15,18,20,27,31H,5,7-8,13-14,16-17H2,1-4,6H3/b32-29-
InChIKeyDAYYUWPGDQLFCL-OVXWJCGASA-N
MW474.65 g/mol
LogP5.33
Rot. Bonds11

About methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (PubChem CID 123282954) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
PubChem CID123282954
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Namemethyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN(CC)CC
InChIInChI=1S/C29H38N4O2/c1-7-33(8-2)17-16-31-27-14-13-25-24(10-9-11-26(25)27)21(5)32-29(34-6)22-12-15-28(35-20(3)4)23(18-22)19-30/h9-12,15,18,20,27,31H,5,7-8,13-14,16-17H2,1-4,6H3/b32-29-
InChIKeyDAYYUWPGDQLFCL-OVXWJCGASA-N
XLogP5.33
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (CID 123282954) is methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN(CC)CC.
What is the InChIKey of methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is DAYYUWPGDQLFCL-OVXWJCGASA-N. The full InChI is InChI=1S/C29H38N4O2/c1-7-33(8-2)17-16-31-27-14-13-25-24(10-9-11-26(25)27)21(5)32-29(34-6)22-12-15-28(35-20(3)4)23(18-22)19-30/h9-12,15,18,20,27,31H,5,7-8,13-14,16-17H2,1-4,6H3/b32-29-.
What are the key properties of methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 474.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 123282954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).