(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride

C20H22ClNO3 — CID 2939606

IUPAC(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride
SMILESCN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1.Cl
InChIInChI=1S/C20H21NO3.ClH/c1-21-12-10-14(11-13-21)23-20(22)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)19;/h2-9,14,19H,10-13H2,1H3;1H
InChIKeyMAVPAPLGKUTIDO-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.98
Rot. Bonds2

About (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride

(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride (PubChem CID 2939606) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride
PubChem CID2939606
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride
SMILESCN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1.Cl
InChIInChI=1S/C20H21NO3.ClH/c1-21-12-10-14(11-13-21)23-20(22)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)19;/h2-9,14,19H,10-13H2,1H3;1H
InChIKeyMAVPAPLGKUTIDO-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride (CID 2939606) is (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride is CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The InChIKey is MAVPAPLGKUTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.ClH/c1-21-12-10-14(11-13-21)23-20(22)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)19;/h2-9,14,19H,10-13H2,1H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride?
(1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 9H-xanthene-9-carboxylate;hydrochloride is sourced from PubChem (CID 2939606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).