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

C25H30N4O2 — CID 123230199

IUPACmethyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN
InChIInChI=1S/C25H30N4O2/c1-16(2)31-24-11-8-18(14-19(24)15-27)25(30-4)29-17(3)20-6-5-7-22-21(20)9-10-23(22)28-13-12-26/h5-8,11,14,16,23,28H,3,9-10,12-13,26H2,1-2,4H3/b29-25-
InChIKeyAMFPEAOYJQPKNR-GNVQSUKOSA-N
MW418.54 g/mol
LogP3.94
Rot. Bonds8

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

methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate (PubChem CID 123230199) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
PubChem CID123230199
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Namemethyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN
InChIInChI=1S/C25H30N4O2/c1-16(2)31-24-11-8-18(14-19(24)15-27)25(30-4)29-17(3)20-6-5-7-22-21(20)9-10-23(22)28-13-12-26/h5-8,11,14,16,23,28H,3,9-10,12-13,26H2,1-2,4H3/b29-25-
InChIKeyAMFPEAOYJQPKNR-GNVQSUKOSA-N
XLogP3.94
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-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 N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate (CID 123230199) is methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN.
What is the InChIKey of methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is AMFPEAOYJQPKNR-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-16(2)31-24-11-8-18(14-19(24)15-27)25(30-4)29-17(3)20-6-5-7-22-21(20)9-10-23(22)28-13-12-26/h5-8,11,14,16,23,28H,3,9-10,12-13,26H2,1-2,4H3/b29-25-.
What are the key properties of methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 418.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 123230199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).