(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol

C29H35NO4 — CID 122218328

IUPAC(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol
SMILESCCC1(CC)OC[C@H]([C@@H](O)[C@@H](NC(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C29H35NO4/c1-4-29(5-2)33-20-25(34-29)28(31)27(23-16-18-24(32-3)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19,25-28,30-31H,4-5,20H2,1-3H3/t25-,27+,28-/m1/s1
InChIKeyGQORVNMNTKBJHZ-FPNNDXFKSA-N
MW461.60 g/mol
LogP5.41
Rot. Bonds10

About (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol

(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol (PubChem CID 122218328) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol
PubChem CID122218328
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol
SMILESCCC1(CC)OC[C@H]([C@@H](O)[C@@H](NC(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C29H35NO4/c1-4-29(5-2)33-20-25(34-29)28(31)27(23-16-18-24(32-3)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19,25-28,30-31H,4-5,20H2,1-3H3/t25-,27+,28-/m1/s1
InChIKeyGQORVNMNTKBJHZ-FPNNDXFKSA-N
XLogP5.41
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol?
The IUPAC name of (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol (CID 122218328) is (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol.
What is the SMILES notation for (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol?
The canonical SMILES for (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol is CCC1(CC)OC[C@H]([C@@H](O)[C@@H](NC(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)O1.
What is the InChIKey of (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol?
The InChIKey is GQORVNMNTKBJHZ-FPNNDXFKSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-29(5-2)33-20-25(34-29)28(31)27(23-16-18-24(32-3)19-17-23)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19,25-28,30-31H,4-5,20H2,1-3H3/t25-,27+,28-/m1/s1.
What are the key properties of (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol?
(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol has a molecular weight of 461.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 122218328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).