[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

C20H24N2O5 — CID 55471915

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H24N2O5/c1-14(19(24)22-20(12-21)9-3-2-4-10-20)27-18(23)8-6-15-5-7-16-17(11-15)26-13-25-16/h5,7,11,14H,2-4,6,8-10,13H2,1H3,(H,22,24)
InChIKeyUYNRJWMGBZFRJW-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.62
Rot. Bonds6

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 55471915) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID55471915
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H24N2O5/c1-14(19(24)22-20(12-21)9-3-2-4-10-20)27-18(23)8-6-15-5-7-16-17(11-15)26-13-25-16/h5,7,11,14H,2-4,6,8-10,13H2,1H3,(H,22,24)
InChIKeyUYNRJWMGBZFRJW-UHFFFAOYSA-N
XLogP2.62
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426534
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407140
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654505
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 55471915) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is CC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is UYNRJWMGBZFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-14(19(24)22-20(12-21)9-3-2-4-10-20)27-18(23)8-6-15-5-7-16-17(11-15)26-13-25-16/h5,7,11,14H,2-4,6,8-10,13H2,1H3,(H,22,24).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 372.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 55471915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).