N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide

C16H22N2O5 — CID 108506623

IUPACN'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
SMILESCCCCOCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-2-3-8-21-9-4-7-17-15(19)16(20)18-12-5-6-13-14(10-12)23-11-22-13/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,19)(H,18,20)
InChIKeyPHVCYEUFLOVKFR-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.68
Rot. Bonds8

About N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide

N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide (PubChem CID 108506623) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
PubChem CID108506623
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
SMILESCCCCOCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-2-3-8-21-9-4-7-17-15(19)16(20)18-12-5-6-13-14(10-12)23-11-22-13/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,19)(H,18,20)
InChIKeyPHVCYEUFLOVKFR-UHFFFAOYSA-N
XLogP1.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 84556190
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523588
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide (CID 108506623) is N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide is CCCCOCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide?
The InChIKey is PHVCYEUFLOVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-2-3-8-21-9-4-7-17-15(19)16(20)18-12-5-6-13-14(10-12)23-11-22-13/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide?
N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide has a molecular weight of 322.36 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide is sourced from PubChem (CID 108506623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).