N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C21H25N3O5 — CID 16887278

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H25N3O5/c25-20(21(26)23-12-16-3-4-18-19(10-16)29-14-28-18)22-11-15-5-7-24(8-6-15)13-17-2-1-9-27-17/h1-4,9-10,15H,5-8,11-14H2,(H,22,25)(H,23,26)
InChIKeyODHWYFASPNTPJD-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.65
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887278) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887278
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H25N3O5/c25-20(21(26)23-12-16-3-4-18-19(10-16)29-14-28-18)22-11-15-5-7-24(8-6-15)13-17-2-1-9-27-17/h1-4,9-10,15H,5-8,11-14H2,(H,22,25)(H,23,26)
InChIKeyODHWYFASPNTPJD-UHFFFAOYSA-N
XLogP1.65
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 16887280
3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
CID 20908096
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]adamantane-1-carboxamide
CID 16896113
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155557524
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 29136185

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887278) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccco2)CC1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is ODHWYFASPNTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-20(21(26)23-12-16-3-4-18-19(10-16)29-14-28-18)22-11-15-5-7-24(8-6-15)13-17-2-1-9-27-17/h1-4,9-10,15H,5-8,11-14H2,(H,22,25)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 399.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).