methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

C22H26N3O4+ — CID 9134299

IUPACmethyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)17-7-9-19(10-8-17)23-20(26)15-25-13-11-16(12-14-25)21(27)24-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyLOHDAMWHVZFMNN-UHFFFAOYSA-O
MW396.47 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 9134299) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID9134299
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC Namemethyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)17-7-9-19(10-8-17)23-20(26)15-25-13-11-16(12-14-25)21(27)24-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyLOHDAMWHVZFMNN-UHFFFAOYSA-O
XLogP1.35
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151109
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134695
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (CID 9134299) is methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is LOHDAMWHVZFMNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-29-22(28)17-7-9-19(10-8-17)23-20(26)15-25-13-11-16(12-14-25)21(27)24-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9134299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).