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

C20H32N4O3 — CID 166468594

IUPACN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C20H32N4O3/c1-15(11-17-5-6-18-19(12-17)27-14-26-18)23(4)16(2)21-20(25)13-24-9-7-22(3)8-10-24/h5-6,12,15-16H,7-11,13-14H2,1-4H3,(H,21,25)
InChIKeyPVFYVKLVYZONQW-UHFFFAOYSA-N
MW376.50 g/mol
LogP0.99
Rot. Bonds7

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

N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 166468594) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID166468594
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C20H32N4O3/c1-15(11-17-5-6-18-19(12-17)27-14-26-18)23(4)16(2)21-20(25)13-24-9-7-22(3)8-10-24/h5-6,12,15-16H,7-11,13-14H2,1-4H3,(H,21,25)
InChIKeyPVFYVKLVYZONQW-UHFFFAOYSA-N
XLogP0.99
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
CID 166468269
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
CID 51590240
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 166468594) is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide is CC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)CN1CCN(C)CC1.
What is the InChIKey of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is PVFYVKLVYZONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15(11-17-5-6-18-19(12-17)27-14-26-18)23(4)16(2)21-20(25)13-24-9-7-22(3)8-10-24/h5-6,12,15-16H,7-11,13-14H2,1-4H3,(H,21,25).
What are the key properties of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 376.50 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 166468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).