2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone

C26H34N2O3 — CID 145453191

IUPAC2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H34N2O3/c1-3-27(4-2)19-25(29)28-18-12-11-17-23(28)24-20-30-26(31-24,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,3-4,11-12,17-20H2,1-2H3/t23?,24-/m1/s1
InChIKeyXOXKMZDXAFMIOV-XMMISQBUSA-N
MW422.57 g/mol
LogP4.03
Rot. Bonds7

About 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone

2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone (PubChem CID 145453191) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone
PubChem CID145453191
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H34N2O3/c1-3-27(4-2)19-25(29)28-18-12-11-17-23(28)24-20-30-26(31-24,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,3-4,11-12,17-20H2,1-2H3/t23?,24-/m1/s1
InChIKeyXOXKMZDXAFMIOV-XMMISQBUSA-N
XLogP4.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone (CID 145453191) is 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone is CCN(CC)CC(=O)N1CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone?
The InChIKey is XOXKMZDXAFMIOV-XMMISQBUSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-27(4-2)19-25(29)28-18-12-11-17-23(28)24-20-30-26(31-24,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,3-4,11-12,17-20H2,1-2H3/t23?,24-/m1/s1.
What are the key properties of 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone?
2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145453191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).