1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine

C26H30N2 — CID 134254294

IUPAC1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine
SMILESC#Cc1cccc(CN2CCC(C)=C(C(=C)N(C)Cc3ccccc3C)C2)c1
InChIInChI=1S/C26H30N2/c1-6-23-11-9-12-24(16-23)17-28-15-14-21(3)26(19-28)22(4)27(5)18-25-13-8-7-10-20(25)2/h1,7-13,16H,4,14-15,17-19H2,2-3,5H3
InChIKeyVMLFWHGZDZATEG-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.14
Rot. Bonds6

About 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine

1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine (PubChem CID 134254294) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine.

Molecular Properties

Compound Name1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine
PubChem CID134254294
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine
SMILESC#Cc1cccc(CN2CCC(C)=C(C(=C)N(C)Cc3ccccc3C)C2)c1
InChIInChI=1S/C26H30N2/c1-6-23-11-9-12-24(16-23)17-28-15-14-21(3)26(19-28)22(4)27(5)18-25-13-8-7-10-20(25)2/h1,7-13,16H,4,14-15,17-19H2,2-3,5H3
InChIKeyVMLFWHGZDZATEG-UHFFFAOYSA-N
XLogP5.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine?
The IUPAC name of 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine (CID 134254294) is 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine.
What is the SMILES notation for 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine?
The canonical SMILES for 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine is C#Cc1cccc(CN2CCC(C)=C(C(=C)N(C)Cc3ccccc3C)C2)c1.
What is the InChIKey of 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine?
The InChIKey is VMLFWHGZDZATEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2/c1-6-23-11-9-12-24(16-23)17-28-15-14-21(3)26(19-28)22(4)27(5)18-25-13-8-7-10-20(25)2/h1,7-13,16H,4,14-15,17-19H2,2-3,5H3.
What are the key properties of 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine?
1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine has a molecular weight of 370.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethynylphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-N-methyl-N-[(2-methylphenyl)methyl]ethenamine is sourced from PubChem (CID 134254294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).