(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide

C18H16N2O4 — CID 7858145

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4/c1-12(24-15-5-2-13(9-19)3-6-15)18(21)20-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyBIMCOSSXWSWJTO-LBPRGKRZSA-N
MW324.34 g/mol
LogP2.37
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide (PubChem CID 7858145) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
PubChem CID7858145
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4/c1-12(24-15-5-2-13(9-19)3-6-15)18(21)20-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyBIMCOSSXWSWJTO-LBPRGKRZSA-N
XLogP2.37
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17490684
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
2-(4-cyanophenoxy)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 78810656

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide (CID 7858145) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide?
The InChIKey is BIMCOSSXWSWJTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(24-15-5-2-13(9-19)3-6-15)18(21)20-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide has a molecular weight of 324.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide is sourced from PubChem (CID 7858145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).