6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one

C22H25NO3 — CID 21287289

IUPAC6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
SMILESCN1CCCC(C(Oc2ccc3c(c2)CCC(=O)O3)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c1-23-13-5-8-18(15-23)22(16-6-3-2-4-7-16)25-19-10-11-20-17(14-19)9-12-21(24)26-20/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3
InChIKeyPNKCCPCQVMRPRR-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.00
Rot. Bonds4

About 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one

6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one (PubChem CID 21287289) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
PubChem CID21287289
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
SMILESCN1CCCC(C(Oc2ccc3c(c2)CCC(=O)O3)c2ccccc2)C1
InChIInChI=1S/C22H25NO3/c1-23-13-5-8-18(15-23)22(16-6-3-2-4-7-16)25-19-10-11-20-17(14-19)9-12-21(24)26-20/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3
InChIKeyPNKCCPCQVMRPRR-UHFFFAOYSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one?
The IUPAC name of 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one (CID 21287289) is 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one is CN1CCCC(C(Oc2ccc3c(c2)CCC(=O)O3)c2ccccc2)C1.
What is the InChIKey of 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one?
The InChIKey is PNKCCPCQVMRPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-23-13-5-8-18(15-23)22(16-6-3-2-4-7-16)25-19-10-11-20-17(14-19)9-12-21(24)26-20/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3.
What are the key properties of 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one?
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one has a molecular weight of 351.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 21287289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).