1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid

C22H22N2O5 — CID 167849672

IUPAC1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22N2O5/c25-20(17-3-6-19-16(13-17)9-12-29-19)23-18-4-1-14(2-5-18)21(26)24-10-7-15(8-11-24)22(27)28/h1-6,13,15H,7-12H2,(H,23,25)(H,27,28)
InChIKeyCZUAPUIVVCQXOI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid

1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid (PubChem CID 167849672) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid
PubChem CID167849672
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22N2O5/c25-20(17-3-6-19-16(13-17)9-12-29-19)23-18-4-1-14(2-5-18)21(26)24-10-7-15(8-11-24)22(27)28/h1-6,13,15H,7-12H2,(H,23,25)(H,27,28)
InChIKeyCZUAPUIVVCQXOI-UHFFFAOYSA-N
XLogP2.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
N-[3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 86996534
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 131890028
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
N-[4-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62198465
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 86925189
4-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120673090
1-[4-[(3,5-dimethylfuran-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid (CID 167849672) is 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid is O=C(Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is CZUAPUIVVCQXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-20(17-3-6-19-16(13-17)9-12-29-19)23-18-4-1-14(2-5-18)21(26)24-10-7-15(8-11-24)22(27)28/h1-6,13,15H,7-12H2,(H,23,25)(H,27,28).
What are the key properties of 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid?
1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167849672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).