N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide

C18H28N2O3S — CID 168989608

IUPACN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
SMILESCCN(C(C)Cc1ccc2c(c1)OCO2)C(C)NC(=O)CCSC
InChIInChI=1S/C18H28N2O3S/c1-5-20(14(3)19-18(21)8-9-24-4)13(2)10-15-6-7-16-17(11-15)23-12-22-16/h6-7,11,13-14H,5,8-10,12H2,1-4H3,(H,19,21)
InChIKeyVVVKKVHQIRRJJP-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.88
Rot. Bonds9

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

N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide (PubChem CID 168989608) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
PubChem CID168989608
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
SMILESCCN(C(C)Cc1ccc2c(c1)OCO2)C(C)NC(=O)CCSC
InChIInChI=1S/C18H28N2O3S/c1-5-20(14(3)19-18(21)8-9-24-4)13(2)10-15-6-7-16-17(11-15)23-12-22-16/h6-7,11,13-14H,5,8-10,12H2,1-4H3,(H,19,21)
InChIKeyVVVKKVHQIRRJJP-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
CID 168989420
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide (CID 168989608) is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide is CCN(C(C)Cc1ccc2c(c1)OCO2)C(C)NC(=O)CCSC.
What is the InChIKey of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide?
The InChIKey is VVVKKVHQIRRJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-20(14(3)19-18(21)8-9-24-4)13(2)10-15-6-7-16-17(11-15)23-12-22-16/h6-7,11,13-14H,5,8-10,12H2,1-4H3,(H,19,21).
What are the key properties of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide?
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide has a molecular weight of 352.50 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 168989608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).