N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide

C19H19ClN2O5 — CID 121132637

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c20-14-4-1-12(2-5-14)10-22-19(25)18(24)21-8-7-15(23)13-3-6-16-17(9-13)27-11-26-16/h1-6,9,15,23H,7-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyDUDDNTWVTYAWDC-UHFFFAOYSA-N
MW390.82 g/mol
LogP1.92
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide (PubChem CID 121132637) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
PubChem CID121132637
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCCC(O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c20-14-4-1-12(2-5-14)10-22-19(25)18(24)21-8-7-15(23)13-3-6-16-17(9-13)27-11-26-16/h1-6,9,15,23H,7-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyDUDDNTWVTYAWDC-UHFFFAOYSA-N
XLogP1.92
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97042822
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide (CID 121132637) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide is O=C(NCCC(O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is DUDDNTWVTYAWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-14-4-1-12(2-5-14)10-22-19(25)18(24)21-8-7-15(23)13-3-6-16-17(9-13)27-11-26-16/h1-6,9,15,23H,7-8,10-11H2,(H,21,24)(H,22,25).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 390.82 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 121132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).