N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide

C19H19ClN2O5 — CID 90497892

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-11-3-5-13(8-14(11)20)22-18(24)17(23)21-9-19(2,25)12-4-6-15-16(7-12)27-10-26-15/h3-8,25H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyAPFKWWRDKBLUKU-UHFFFAOYSA-N
MW390.82 g/mol
LogP2.34
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide (PubChem CID 90497892) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
PubChem CID90497892
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-11-3-5-13(8-14(11)20)22-18(24)17(23)21-9-19(2,25)12-4-6-15-16(7-12)27-10-26-15/h3-8,25H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyAPFKWWRDKBLUKU-UHFFFAOYSA-N
XLogP2.34
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
CID 90497869
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 71781935
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 90497922
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-hydroxy-2-phenylpropyl]oxamide
CID 95368093
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,4-dichlorophenoxy)acetamide
CID 71781908

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide (CID 90497892) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is APFKWWRDKBLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-11-3-5-13(8-14(11)20)22-18(24)17(23)21-9-19(2,25)12-4-6-15-16(7-12)27-10-26-15/h3-8,25H,9-10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 390.82 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 90497892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).