N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide

C21H24N2O4 — CID 108502535

IUPACN'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-6-15-9-11-16(12-10-15)23-21(25)20(24)22-13-17-14-26-18-7-4-5-8-19(18)27-17/h4-5,7-12,17H,2-3,6,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyHRQJFWKJIAHKBI-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.92
Rot. Bonds6

About N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide

N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide (PubChem CID 108502535) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
PubChem CID108502535
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-6-15-9-11-16(12-10-15)23-21(25)20(24)22-13-17-14-26-18-7-4-5-8-19(18)27-17/h4-5,7-12,17H,2-3,6,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyHRQJFWKJIAHKBI-UHFFFAOYSA-N
XLogP2.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108530277
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
CID 51052929
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108526396
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038

Frequently Asked Questions

What is the IUPAC name of N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The IUPAC name of N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide (CID 108502535) is N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The canonical SMILES for N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide is CCCCc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The InChIKey is HRQJFWKJIAHKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-3-6-15-9-11-16(12-10-15)23-21(25)20(24)22-13-17-14-26-18-7-4-5-8-19(18)27-17/h4-5,7-12,17H,2-3,6,13-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide has a molecular weight of 368.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide is sourced from PubChem (CID 108502535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).