4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one

C24H28N2O3 — CID 10249946

IUPAC4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(NC3CCN(Cc4ccc(C)cc4C)CC3)c2c1
InChIInChI=1S/C24H28N2O3/c1-16-4-5-18(17(2)12-16)15-26-10-8-19(9-11-26)25-22-14-24(27)29-23-7-6-20(28-3)13-21(22)23/h4-7,12-14,19,25H,8-11,15H2,1-3H3
InChIKeyZFKBKRPCKFHQJJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.49
Rot. Bonds5

About 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one

4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one (PubChem CID 10249946) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
PubChem CID10249946
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(NC3CCN(Cc4ccc(C)cc4C)CC3)c2c1
InChIInChI=1S/C24H28N2O3/c1-16-4-5-18(17(2)12-16)15-26-10-8-19(9-11-26)25-22-14-24(27)29-23-7-6-20(28-3)13-21(22)23/h4-7,12-14,19,25H,8-11,15H2,1-3H3
InChIKeyZFKBKRPCKFHQJJ-UHFFFAOYSA-N
XLogP4.49
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.49
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-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one?
The IUPAC name of 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one (CID 10249946) is 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(NC3CCN(Cc4ccc(C)cc4C)CC3)c2c1.
What is the InChIKey of 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one?
The InChIKey is ZFKBKRPCKFHQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-4-5-18(17(2)12-16)15-26-10-8-19(9-11-26)25-22-14-24(27)29-23-7-6-20(28-3)13-21(22)23/h4-7,12-14,19,25H,8-11,15H2,1-3H3.
What are the key properties of 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one?
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one has a molecular weight of 392.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one is sourced from PubChem (CID 10249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).