N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide

C21H23N3O5 — CID 5305801

IUPACN'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c25-20(21(26)23-17-5-6-18-19(11-17)29-14-28-18)22-12-15-1-3-16(4-2-15)13-24-7-9-27-10-8-24/h1-6,11H,7-10,12-14H2,(H,22,25)(H,23,26)
InChIKeyXJKGSSSXPLJVAX-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.50
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide (PubChem CID 5305801) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
PubChem CID5305801
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c25-20(21(26)23-17-5-6-18-19(11-17)29-14-28-18)22-12-15-1-3-16(4-2-15)13-24-7-9-27-10-8-24/h1-6,11H,7-10,12-14H2,(H,22,25)(H,23,26)
InChIKeyXJKGSSSXPLJVAX-UHFFFAOYSA-N
XLogP1.50
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.50
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'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide (CID 5305801) is N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide is O=C(NCc1ccc(CN2CCOCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide?
The InChIKey is XJKGSSSXPLJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(21(26)23-17-5-6-18-19(11-17)29-14-28-18)22-12-15-1-3-16(4-2-15)13-24-7-9-27-10-8-24/h1-6,11H,7-10,12-14H2,(H,22,25)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide has a molecular weight of 397.43 g/mol, XLogP of 1.50, 5 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-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 5305801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).