N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide

C18H28N2O3 — CID 166468503

IUPACN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-12(20(6)13(2)19-17(21)18(3,4)5)9-14-7-8-15-16(10-14)23-11-22-15/h7-8,10,12-13H,9,11H2,1-6H3,(H,19,21)
InChIKeyMZKOTSVVJOUKRQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.79
Rot. Bonds5

About N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide

N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide (PubChem CID 166468503) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
PubChem CID166468503
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-12(20(6)13(2)19-17(21)18(3,4)5)9-14-7-8-15-16(10-14)23-11-22-15/h7-8,10,12-13H,9,11H2,1-6H3,(H,19,21)
InChIKeyMZKOTSVVJOUKRQ-UHFFFAOYSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide (CID 166468503) is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide is CC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(C)(C)C.
What is the InChIKey of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is MZKOTSVVJOUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12(20(6)13(2)19-17(21)18(3,4)5)9-14-7-8-15-16(10-14)23-11-22-15/h7-8,10,12-13H,9,11H2,1-6H3,(H,19,21).
What are the key properties of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide?
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 320.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166468503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).