5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide

C26H29N3O4 — CID 42858775

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C26H29N3O4/c1-27(16-20-5-3-2-4-6-20)26(30)24-10-8-22(33-24)18-29-13-11-28(12-14-29)17-21-7-9-23-25(15-21)32-19-31-23/h2-10,15H,11-14,16-19H2,1H3
InChIKeyHPYPOPWGEWEGQF-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.60
Rot. Bonds7

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide (PubChem CID 42858775) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
PubChem CID42858775
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C26H29N3O4/c1-27(16-20-5-3-2-4-6-20)26(30)24-10-8-22(33-24)18-29-13-11-28(12-14-29)17-21-7-9-23-25(15-21)32-19-31-23/h2-10,15H,11-14,16-19H2,1H3
InChIKeyHPYPOPWGEWEGQF-UHFFFAOYSA-N
XLogP3.60
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42858767
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(3-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 74232354
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 42858759
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 90484103

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide (CID 42858775) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide?
The InChIKey is HPYPOPWGEWEGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-27(16-20-5-3-2-4-6-20)26(30)24-10-8-22(33-24)18-29-13-11-28(12-14-29)17-21-7-9-23-25(15-21)32-19-31-23/h2-10,15H,11-14,16-19H2,1H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide?
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42858775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).