4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one

C25H28N2O3 — CID 22348167

IUPAC4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one
SMILESCOc1ccccc1/C=C/CN(c1cc(=O)oc2ccc(C)cc12)C1CCNCC1
InChIInChI=1S/C25H28N2O3/c1-18-9-10-24-21(16-18)22(17-25(28)30-24)27(20-11-13-26-14-12-20)15-5-7-19-6-3-4-8-23(19)29-2/h3-10,16-17,20,26H,11-15H2,1-2H3/b7-5+
InChIKeyBOXGOVFVUKJFBH-FNORWQNLSA-N
MW404.51 g/mol
LogP4.38
Rot. Bonds6

About 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one

4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one (PubChem CID 22348167) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one
PubChem CID22348167
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one
SMILESCOc1ccccc1/C=C/CN(c1cc(=O)oc2ccc(C)cc12)C1CCNCC1
InChIInChI=1S/C25H28N2O3/c1-18-9-10-24-21(16-18)22(17-25(28)30-24)27(20-11-13-26-14-12-20)15-5-7-19-6-3-4-8-23(19)29-2/h3-10,16-17,20,26H,11-15H2,1-2H3/b7-5+
InChIKeyBOXGOVFVUKJFBH-FNORWQNLSA-N
XLogP4.38
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one?
The IUPAC name of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one (CID 22348167) is 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one.
What is the SMILES notation for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one?
The canonical SMILES for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one is COc1ccccc1/C=C/CN(c1cc(=O)oc2ccc(C)cc12)C1CCNCC1.
What is the InChIKey of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one?
The InChIKey is BOXGOVFVUKJFBH-FNORWQNLSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-9-10-24-21(16-18)22(17-25(28)30-24)27(20-11-13-26-14-12-20)15-5-7-19-6-3-4-8-23(19)29-2/h3-10,16-17,20,26H,11-15H2,1-2H3/b7-5+.
What are the key properties of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one?
4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one has a molecular weight of 404.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one is sourced from PubChem (CID 22348167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).