N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide

C21H22ClN3O5 — CID 29095125

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O5/c22-15-2-1-3-16(11-15)24-21(27)20(26)23-12-17(25-6-8-28-9-7-25)14-4-5-18-19(10-14)30-13-29-18/h1-5,10-11,17H,6-9,12-13H2,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyHBQMJNHUFYSRLW-KRWDZBQOSA-N
MW431.88 g/mol
LogP2.20
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide (PubChem CID 29095125) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide
PubChem CID29095125
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O5/c22-15-2-1-3-16(11-15)24-21(27)20(26)23-12-17(25-6-8-28-9-7-25)14-4-5-18-19(10-14)30-13-29-18/h1-5,10-11,17H,6-9,12-13H2,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyHBQMJNHUFYSRLW-KRWDZBQOSA-N
XLogP2.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.20
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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 7285795
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-(4-chlorophenyl)acetamide
CID 22583873
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide
CID 92693410
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095175
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095174
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835218
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-cyclohexyloxamide
CID 30673479
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7285631

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide (CID 29095125) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide is O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide?
The InChIKey is HBQMJNHUFYSRLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c22-15-2-1-3-16(11-15)24-21(27)20(26)23-12-17(25-6-8-28-9-7-25)14-4-5-18-19(10-14)30-13-29-18/h1-5,10-11,17H,6-9,12-13H2,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide has a molecular weight of 431.88 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide is sourced from PubChem (CID 29095125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).