2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide

C15H20N4O5 — CID 168990016

IUPAC2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
SMILESCC(NCNC(=O)C(N)CC(N)=O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N4O5/c1-8(18-6-19-15(22)10(16)5-13(17)20)14(21)9-2-3-11-12(4-9)24-7-23-11/h2-4,8,10,18H,5-7,16H2,1H3,(H2,17,20)(H,19,22)
InChIKeyBGNYVJCFAZMCIE-UHFFFAOYSA-N
MW336.35 g/mol
LogP-1.15
Rot. Bonds8

About 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide

2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide (PubChem CID 168990016) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
PubChem CID168990016
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
SMILESCC(NCNC(=O)C(N)CC(N)=O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N4O5/c1-8(18-6-19-15(22)10(16)5-13(17)20)14(21)9-2-3-11-12(4-9)24-7-23-11/h2-4,8,10,18H,5-7,16H2,1H3,(H2,17,20)(H,19,22)
InChIKeyBGNYVJCFAZMCIE-UHFFFAOYSA-N
XLogP-1.15
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-3-morpholin-4-ylpropanamide
CID 168989916
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-2-piperidin-1-ylacetamide
CID 168990134
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
CID 168990088
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 168989861
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
CID 174080879
CID 174080879
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
CID 168990094
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide?
The IUPAC name of 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide (CID 168990016) is 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide.
What is the SMILES notation for 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide?
The canonical SMILES for 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide is CC(NCNC(=O)C(N)CC(N)=O)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide?
The InChIKey is BGNYVJCFAZMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-8(18-6-19-15(22)10(16)5-13(17)20)14(21)9-2-3-11-12(4-9)24-7-23-11/h2-4,8,10,18H,5-7,16H2,1H3,(H2,17,20)(H,19,22).
What are the key properties of 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide?
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide has a molecular weight of 336.35 g/mol, XLogP of -1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide is sourced from PubChem (CID 168990016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).