N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide

C22H26N3O5+ — CID 7280717

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-2-5-17(6-3-15)24-22(27)21(26)23-13-18(25-8-10-28-11-9-25)16-4-7-19-20(12-16)30-14-29-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyXYGHGXUSZDFTRT-GOSISDBHSA-O
MW412.47 g/mol
LogP0.43
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide (PubChem CID 7280717) has the molecular formula C22H26N3O5+ and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
PubChem CID7280717
Molecular FormulaC22H26N3O5+
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-2-5-17(6-3-15)24-22(27)21(26)23-13-18(25-8-10-28-11-9-25)16-4-7-19-20(12-16)30-14-29-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyXYGHGXUSZDFTRT-GOSISDBHSA-O
XLogP0.43
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.43
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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
CID 7285730
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
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-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
1-(4-methylphenyl)-3-(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)urea
CID 5211916
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7217231
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide (CID 7280717) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is XYGHGXUSZDFTRT-GOSISDBHSA-O. The full InChI is InChI=1S/C22H25N3O5/c1-15-2-5-17(6-3-15)24-22(27)21(26)23-13-18(25-8-10-28-11-9-25)16-4-7-19-20(12-16)30-14-29-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 412.47 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 7280717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).