(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H31ClN2O5 — CID 25307046

IUPAC(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C25H31ClN2O5/c1-17(2)12-13-27-24(30)23(18-8-10-19(26)11-9-18)28(14-5-15-29)25(31)22-16-32-20-6-3-4-7-21(20)33-22/h3-4,6-11,17,22-23,29H,5,12-16H2,1-2H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyYZXXTKMMZZWSMP-GOTSBHOMSA-N
MW474.99 g/mol
LogP3.59
Rot. Bonds10

About (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25307046) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID25307046
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C25H31ClN2O5/c1-17(2)12-13-27-24(30)23(18-8-10-19(26)11-9-18)28(14-5-15-29)25(31)22-16-32-20-6-3-4-7-21(20)33-22/h3-4,6-11,17,22-23,29H,5,12-16H2,1-2H3,(H,27,30)/t22-,23-/m0/s1
InChIKeyYZXXTKMMZZWSMP-GOTSBHOMSA-N
XLogP3.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25307046) is (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YZXXTKMMZZWSMP-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-17(2)12-13-27-24(30)23(18-8-10-19(26)11-9-18)28(14-5-15-29)25(31)22-16-32-20-6-3-4-7-21(20)33-22/h3-4,6-11,17,22-23,29H,5,12-16H2,1-2H3,(H,27,30)/t22-,23-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25307046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).