3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide

C14H19N3O7 — CID 66786905

IUPAC3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCNC(C(N)=O)(c1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(OC)OC
InChIInChI=1S/C14H19N3O7/c1-13(21-3,22-4)14(16-2,12(15)18)8-5-10-11(24-7-23-10)6-9(8)17(19)20/h5-6,16H,7H2,1-4H3,(H2,15,18)
InChIKeyLVJNKGLWXDVLCH-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.23
Rot. Bonds7

About 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide

3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide (PubChem CID 66786905) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide
PubChem CID66786905
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCNC(C(N)=O)(c1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(OC)OC
InChIInChI=1S/C14H19N3O7/c1-13(21-3,22-4)14(16-2,12(15)18)8-5-10-11(24-7-23-10)6-9(8)17(19)20/h5-6,16H,7H2,1-4H3,(H2,15,18)
InChIKeyLVJNKGLWXDVLCH-UHFFFAOYSA-N
XLogP0.23
TPSA135.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide (CID 66786905) is 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide is CNC(C(N)=O)(c1cc2c(cc1[N+](=O)[O-])OCO2)C(C)(OC)OC.
What is the InChIKey of 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The InChIKey is LVJNKGLWXDVLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7/c1-13(21-3,22-4)14(16-2,12(15)18)8-5-10-11(24-7-23-10)6-9(8)17(19)20/h5-6,16H,7H2,1-4H3,(H2,15,18).
What are the key properties of 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide has a molecular weight of 341.32 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 66786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).