(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide

C17H24N2O3 — CID 66568552

IUPAC(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(Cc1cccc2c1OCCO2)C1CC1
InChIInChI=1S/C17H24N2O3/c1-11(2)15(18)17(20)19(13-6-7-13)10-12-4-3-5-14-16(12)22-9-8-21-14/h3-5,11,13,15H,6-10,18H2,1-2H3/t15-/m0/s1
InChIKeyJBQAVISKRGMWFG-HNNXBMFYSA-N
MW304.39 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide

(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide (PubChem CID 66568552) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide
PubChem CID66568552
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(Cc1cccc2c1OCCO2)C1CC1
InChIInChI=1S/C17H24N2O3/c1-11(2)15(18)17(20)19(13-6-7-13)10-12-4-3-5-14-16(12)22-9-8-21-14/h3-5,11,13,15H,6-10,18H2,1-2H3/t15-/m0/s1
InChIKeyJBQAVISKRGMWFG-HNNXBMFYSA-N
XLogP1.93
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide with MolForge

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Related Compounds

2-amino-N-cyclopropyl-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 77144458
2-amino-N-[(2-bromophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 54870992
(2S)-2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 61162931
(2S)-2-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylbutanamide
CID 66568347
2-chloro-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)acetamide
CID 66568539
methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
CID 43583941
N'-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 66568533
(2S)-2-amino-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 61168167
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide (CID 66568552) is (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)N(Cc1cccc2c1OCCO2)C1CC1.
What is the InChIKey of (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide?
The InChIKey is JBQAVISKRGMWFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(2)15(18)17(20)19(13-6-7-13)10-12-4-3-5-14-16(12)22-9-8-21-14/h3-5,11,13,15H,6-10,18H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide?
(2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide has a molecular weight of 304.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 66568552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).