ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C23H28N4O2 — CID 143451276

IUPACethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESC/N=C/C=C(\C)COc1ccc(Cc2cc(-c3cccnc3N)on2)cc1.CC
InChIInChI=1S/C21H22N4O2.C2H6/c1-15(9-11-23-2)14-26-18-7-5-16(6-8-18)12-17-13-20(27-25-17)19-4-3-10-24-21(19)22;1-2/h3-11,13H,12,14H2,1-2H3,(H2,22,24);1-2H3/b15-9+,23-11+;
InChIKeyCPIPMHQRITZBLS-BGGWUYMPSA-N
MW392.50 g/mol
LogP4.96
Rot. Bonds7

About ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 143451276) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Nameethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID143451276
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESC/N=C/C=C(\C)COc1ccc(Cc2cc(-c3cccnc3N)on2)cc1.CC
InChIInChI=1S/C21H22N4O2.C2H6/c1-15(9-11-23-2)14-26-18-7-5-16(6-8-18)12-17-13-20(27-25-17)19-4-3-10-24-21(19)22;1-2/h3-11,13H,12,14H2,1-2H3,(H2,22,24);1-2H3/b15-9+,23-11+;
InChIKeyCPIPMHQRITZBLS-BGGWUYMPSA-N
XLogP4.96
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 143451276) is ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is C/N=C/C=C(\C)COc1ccc(Cc2cc(-c3cccnc3N)on2)cc1.CC.
What is the InChIKey of ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is CPIPMHQRITZBLS-BGGWUYMPSA-N. The full InChI is InChI=1S/C21H22N4O2.C2H6/c1-15(9-11-23-2)14-26-18-7-5-16(6-8-18)12-17-13-20(27-25-17)19-4-3-10-24-21(19)22;1-2/h3-11,13H,12,14H2,1-2H3,(H2,22,24);1-2H3/b15-9+,23-11+;.
What are the key properties of ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 392.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[[4-[(E)-2-methyl-4-methyliminobut-2-enoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 143451276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).