ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline

C25H32N2O — CID 144943530

IUPACethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline
SMILESC=C1/C=C\C=C/O/C(C2=C(c3ccc(NCC)c(C)c3)C=CCN2C)=C\1.CC
InChIInChI=1S/C23H26N2O.C2H6/c1-5-24-21-12-11-19(16-18(21)3)20-10-8-13-25(4)23(20)22-15-17(2)9-6-7-14-26-22;1-2/h6-12,14-16,24H,2,5,13H2,1,3-4H3;1-2H3/b9-6-,14-7-,22-15-;
InChIKeyPSUGBYIXIFNZSU-JKPLRRTKSA-N
MW376.54 g/mol
LogP6.21
Rot. Bonds4

About ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline

ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline (PubChem CID 144943530) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline.

Molecular Properties

Compound Nameethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline
PubChem CID144943530
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Nameethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline
SMILESC=C1/C=C\C=C/O/C(C2=C(c3ccc(NCC)c(C)c3)C=CCN2C)=C\1.CC
InChIInChI=1S/C23H26N2O.C2H6/c1-5-24-21-12-11-19(16-18(21)3)20-10-8-13-25(4)23(20)22-15-17(2)9-6-7-14-26-22;1-2/h6-12,14-16,24H,2,5,13H2,1,3-4H3;1-2H3/b9-6-,14-7-,22-15-;
InChIKeyPSUGBYIXIFNZSU-JKPLRRTKSA-N
XLogP6.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline?
The IUPAC name of ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline (CID 144943530) is ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline.
What is the SMILES notation for ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline?
The canonical SMILES for ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline is C=C1/C=C\C=C/O/C(C2=C(c3ccc(NCC)c(C)c3)C=CCN2C)=C\1.CC.
What is the InChIKey of ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline?
The InChIKey is PSUGBYIXIFNZSU-JKPLRRTKSA-N. The full InChI is InChI=1S/C23H26N2O.C2H6/c1-5-24-21-12-11-19(16-18(21)3)20-10-8-13-25(4)23(20)22-15-17(2)9-6-7-14-26-22;1-2/h6-12,14-16,24H,2,5,13H2,1,3-4H3;1-2H3/b9-6-,14-7-,22-15-;.
What are the key properties of ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline?
ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline has a molecular weight of 376.54 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-2-methyl-4-[1-methyl-6-[(2Z,5Z,7Z)-4-methylideneoxocin-2-yl]-2H-pyridin-5-yl]aniline is sourced from PubChem (CID 144943530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).