(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine

C33H34N4 — CID 130431919

IUPAC(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine
SMILESCc1ccc(C)n1-c1cc(/C(=C/CNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C33H34N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-19,21-22,34H,20,23H2,1-4H3/b31-19+
InChIKeyVNMLPIHNODVBJH-ZCTHSVRISA-N
MW486.66 g/mol
LogP7.12
Rot. Bonds8

About (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine

(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine (PubChem CID 130431919) has the molecular formula C33H34N4 and a molecular weight of 486.66 g/mol. Its IUPAC name is (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine
PubChem CID130431919
Molecular FormulaC33H34N4
Molecular Weight486.66 g/mol
Exact Mass486.28
IUPAC Name(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine
SMILESCc1ccc(C)n1-c1cc(/C(=C/CNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C33H34N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-19,21-22,34H,20,23H2,1-4H3/b31-19+
InChIKeyVNMLPIHNODVBJH-ZCTHSVRISA-N
XLogP7.12
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine (CID 130431919) is (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine is Cc1ccc(C)n1-c1cc(/C(=C/CNCc2ccccc2)c2ccccc2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine?
The InChIKey is VNMLPIHNODVBJH-ZCTHSVRISA-N. The full InChI is InChI=1S/C33H34N4/c1-24-15-16-25(2)36(24)32-21-30(22-33(35-32)37-26(3)17-18-27(37)4)31(29-13-9-6-10-14-29)19-20-34-23-28-11-7-5-8-12-28/h5-19,21-22,34H,20,23H2,1-4H3/b31-19+.
What are the key properties of (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine?
(E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine has a molecular weight of 486.66 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 130431919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).