methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate

C22H27N2O4+ — CID 9144686

IUPACmethyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-16-3-5-17(6-4-16)20(15-24-11-13-28-14-12-24)23-21(25)18-7-9-19(10-8-18)22(26)27-2/h3-10,20H,11-15H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyZMLCMROUSINCBW-FQEVSTJZSA-O
MW383.47 g/mol
LogP1.17
Rot. Bonds6

About methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate

methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate (PubChem CID 9144686) has the molecular formula C22H27N2O4+ and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate
PubChem CID9144686
Molecular FormulaC22H27N2O4+
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Namemethyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-16-3-5-17(6-4-16)20(15-24-11-13-28-14-12-24)23-21(25)18-7-9-19(10-8-18)22(26)27-2/h3-10,20H,11-15H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyZMLCMROUSINCBW-FQEVSTJZSA-O
XLogP1.17
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate with MolForge

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Related Compounds

4-methoxy-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148385
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
5-chloro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiophene-2-carboxamide
CID 9144528
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 9149566
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
N-[2-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9144588
(E)-3-(3,5-dimethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144960
2-(2-cyanophenoxy)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144508
2-(2-fluorophenoxy)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144554
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
N-[(1S)-1-(4-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 94018845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate (CID 9144686) is methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate?
The InChIKey is ZMLCMROUSINCBW-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26N2O4/c1-16-3-5-17(6-4-16)20(15-24-11-13-28-14-12-24)23-21(25)18-7-9-19(10-8-18)22(26)27-2/h3-10,20H,11-15H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1.
What are the key properties of methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate?
methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate has a molecular weight of 383.47 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate is sourced from PubChem (CID 9144686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).