5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

C24H32N4O4 — CID 42858759

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C24H32N4O4/c29-24(25-7-10-26-8-1-2-9-26)22-6-4-20(32-22)17-28-13-11-27(12-14-28)16-19-3-5-21-23(15-19)31-18-30-21/h3-6,15H,1-2,7-14,16-18H2,(H,25,29)
InChIKeyMPPVIWHSHSHGSY-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.15
Rot. Bonds8

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (PubChem CID 42858759) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
PubChem CID42858759
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C24H32N4O4/c29-24(25-7-10-26-8-1-2-9-26)22-6-4-20(32-22)17-28-13-11-27(12-14-28)16-19-3-5-21-23(15-19)31-18-30-21/h3-6,15H,1-2,7-14,16-18H2,(H,25,29)
InChIKeyMPPVIWHSHSHGSY-UHFFFAOYSA-N
XLogP2.15
TPSA70.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)azepane
CID 765340
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 42858775
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150
N-hexyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414016
N-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]ethyl]acetamide;dihydrochloride
CID 154892741
4-[[5-(piperidin-1-ylmethyl)furan-2-carbonyl]amino]butanoyl chloride
CID 19415966
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
CID 4807042
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78840822
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (CID 42858759) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is O=C(NCCN1CCCC1)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The InChIKey is MPPVIWHSHSHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c29-24(25-7-10-26-8-1-2-9-26)22-6-4-20(32-22)17-28-13-11-27(12-14-28)16-19-3-5-21-23(15-19)31-18-30-21/h3-6,15H,1-2,7-14,16-18H2,(H,25,29).
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 42858759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).