1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride

C29H37ClN2O2 — CID 19600234

IUPAC1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride
SMILESCCN(CC)Cc1cc2c(o1)CN(C(=O)CCc1cccc(CCc3ccccc3)c1)CC2.Cl
InChIInChI=1S/C29H36N2O2.ClH/c1-3-30(4-2)21-27-20-26-17-18-31(22-28(26)33-27)29(32)16-15-25-12-8-11-24(19-25)14-13-23-9-6-5-7-10-23;/h5-12,19-20H,3-4,13-18,21-22H2,1-2H3;1H
InChIKeyDBATXYKIVOUFLK-UHFFFAOYSA-N
MW481.08 g/mol
LogP5.85
Rot. Bonds10

About 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride

1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride (PubChem CID 19600234) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride
PubChem CID19600234
Molecular FormulaC29H37ClN2O2
Molecular Weight481.08 g/mol
Exact Mass480.25
IUPAC Name1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride
SMILESCCN(CC)Cc1cc2c(o1)CN(C(=O)CCc1cccc(CCc3ccccc3)c1)CC2.Cl
InChIInChI=1S/C29H36N2O2.ClH/c1-3-30(4-2)21-27-20-26-17-18-31(22-28(26)33-27)29(32)16-15-25-12-8-11-24(19-25)14-13-23-9-6-5-7-10-23;/h5-12,19-20H,3-4,13-18,21-22H2,1-2H3;1H
InChIKeyDBATXYKIVOUFLK-UHFFFAOYSA-N
XLogP5.85
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.08
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride (CID 19600234) is 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride is CCN(CC)Cc1cc2c(o1)CN(C(=O)CCc1cccc(CCc3ccccc3)c1)CC2.Cl.
What is the InChIKey of 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride?
The InChIKey is DBATXYKIVOUFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2.ClH/c1-3-30(4-2)21-27-20-26-17-18-31(22-28(26)33-27)29(32)16-15-25-12-8-11-24(19-25)14-13-23-9-6-5-7-10-23;/h5-12,19-20H,3-4,13-18,21-22H2,1-2H3;1H.
What are the key properties of 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride?
1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride has a molecular weight of 481.08 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylaminomethyl)-5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl]-3-[3-(2-phenylethyl)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 19600234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).