(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide

C16H23N3O4 — CID 9049649

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
SMILESCC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O4/c1-10(2)17-15(20)8-19(4)11(3)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyMXIOZAQVQKBJML-NSHDSACASA-N
MW321.38 g/mol
LogP1.20
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide (PubChem CID 9049649) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
PubChem CID9049649
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
SMILESCC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O4/c1-10(2)17-15(20)8-19(4)11(3)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyMXIOZAQVQKBJML-NSHDSACASA-N
XLogP1.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053316
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42894360
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide (CID 9049649) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide is CC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?
The InChIKey is MXIOZAQVQKBJML-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(2)17-15(20)8-19(4)11(3)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide has a molecular weight of 321.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide is sourced from PubChem (CID 9049649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).