5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline

C27H31N3O2 — CID 24785414

IUPAC5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)n2)cc1N(C)C
InChIInChI=1S/C27H31N3O2/c1-29(2)24-18-20(12-16-26(24)31-5)10-14-22-8-7-9-23(28-22)15-11-21-13-17-27(32-6)25(19-21)30(3)4/h7-19H,1-6H3/b14-10+,15-11+
InChIKeyNQTZJTLUVAMSLL-WFYKWJGLSA-N
MW429.56 g/mol
LogP5.57
Rot. Bonds8

About 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline

5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline (PubChem CID 24785414) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline
PubChem CID24785414
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)n2)cc1N(C)C
InChIInChI=1S/C27H31N3O2/c1-29(2)24-18-20(12-16-26(24)31-5)10-14-22-8-7-9-23(28-22)15-11-21-13-17-27(32-6)25(19-21)30(3)4/h7-19H,1-6H3/b14-10+,15-11+
InChIKeyNQTZJTLUVAMSLL-WFYKWJGLSA-N
XLogP5.57
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The IUPAC name of 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline (CID 24785414) is 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The canonical SMILES for 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline is COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)n2)cc1N(C)C.
What is the InChIKey of 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
The InChIKey is NQTZJTLUVAMSLL-WFYKWJGLSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29(2)24-18-20(12-16-26(24)31-5)10-14-22-8-7-9-23(28-22)15-11-21-13-17-27(32-6)25(19-21)30(3)4/h7-19H,1-6H3/b14-10+,15-11+.
What are the key properties of 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline?
5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline has a molecular weight of 429.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 24785414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).