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

C26H32N4O2 — CID 123201846

IUPACmethyl 3-cyano-N-[1-[1-[2-(methylamino)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)c1cccc2c1CCC2NCCNC
InChIInChI=1S/C26H32N4O2/c1-17(2)32-25-12-9-19(15-20(25)16-27)26(31-5)30-18(3)21-7-6-8-23-22(21)10-11-24(23)29-14-13-28-4/h6-9,12,15,17,24,28-29H,3,10-11,13-14H2,1-2,4-5H3/b30-26-
InChIKeyCPEBVHGLALXAMV-BXVZCJGGSA-N
MW432.57 g/mol
LogP4.21
Rot. Bonds9

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

methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (PubChem CID 123201846) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
PubChem CID123201846
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Namemethyl 3-cyano-N-[1-[1-[2-(methylamino)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)c1cccc2c1CCC2NCCNC
InChIInChI=1S/C26H32N4O2/c1-17(2)32-25-12-9-19(15-20(25)16-27)26(31-5)30-18(3)21-7-6-8-23-22(21)10-11-24(23)29-14-13-28-4/h6-9,12,15,17,24,28-29H,3,10-11,13-14H2,1-2,4-5H3/b30-26-
InChIKeyCPEBVHGLALXAMV-BXVZCJGGSA-N
XLogP4.21
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.21
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (CID 123201846) is methyl 3-cyano-N-[1-[1-[2-(methylamino)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-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl 3-cyano-N-[1-[1-[2-(methylamino)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)c1cccc2c1CCC2NCCNC.
What is the InChIKey of methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is CPEBVHGLALXAMV-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(2)32-25-12-9-19(15-20(25)16-27)26(31-5)30-18(3)21-7-6-8-23-22(21)10-11-24(23)29-14-13-28-4/h6-9,12,15,17,24,28-29H,3,10-11,13-14H2,1-2,4-5H3/b30-26-.
What are the key properties of methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 432.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 123201846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).