N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C21H29N3O4 — CID 119589879

IUPACN-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESNCC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCCCC1
InChIInChI=1S/C21H29N3O4/c22-12-17(14-4-2-1-3-5-14)23-21(26)15-10-20(25)24(13-15)16-6-7-18-19(11-16)28-9-8-27-18/h6-7,11,14-15,17H,1-5,8-10,12-13,22H2,(H,23,26)
InChIKeyJQNDGLPUAFKZJJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.83
Rot. Bonds5

About N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 119589879) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID119589879
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESNCC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCCCC1
InChIInChI=1S/C21H29N3O4/c22-12-17(14-4-2-1-3-5-14)23-21(26)15-10-20(25)24(13-15)16-6-7-18-19(11-16)28-9-8-27-18/h6-7,11,14-15,17H,1-5,8-10,12-13,22H2,(H,23,26)
InChIKeyJQNDGLPUAFKZJJ-UHFFFAOYSA-N
XLogP1.83
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
N-(2-amino-1-cyclopropylethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119616744
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51876272
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 7858734
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119565864
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520059
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40893129

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 119589879) is N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is NCC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JQNDGLPUAFKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c22-12-17(14-4-2-1-3-5-14)23-21(26)15-10-20(25)24(13-15)16-6-7-18-19(11-16)28-9-8-27-18/h6-7,11,14-15,17H,1-5,8-10,12-13,22H2,(H,23,26).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119589879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).