2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate

C19H29N3O4 — CID 166468367

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C19H29N3O4/c1-15(12-16-4-5-17-18(13-16)26-14-25-17)21(3)19(23)24-11-10-22-8-6-20(2)7-9-22/h4-5,13,15H,6-12,14H2,1-3H3/t15-/m0/s1
InChIKeyPBDGJXLFACXELX-HNNXBMFYSA-N
MW363.46 g/mol
LogP1.66
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate

2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 166468367) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
PubChem CID166468367
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C19H29N3O4/c1-15(12-16-4-5-17-18(13-16)26-14-25-17)21(3)19(23)24-11-10-22-8-6-20(2)7-9-22/h4-5,13,15H,6-12,14H2,1-3H3/t15-/m0/s1
InChIKeyPBDGJXLFACXELX-HNNXBMFYSA-N
XLogP1.66
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate 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-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 167310060
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
CID 166468318
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
oxolan-3-yl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468674
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 166468666

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate (CID 166468367) is 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate is C[C@@H](Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is PBDGJXLFACXELX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-15(12-16-4-5-17-18(13-16)26-14-25-17)21(3)19(23)24-11-10-22-8-6-20(2)7-9-22/h4-5,13,15H,6-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 363.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166468367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).