4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid

C22H25BrN2O3 — CID 118627995

IUPAC4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid
SMILESCCc1cc(NC2COc3cccc(Br)c32)ccc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H25BrN2O3/c1-2-14-12-16(24-19-13-28-20-5-3-4-18(23)21(19)20)6-7-17(14)15-8-10-25(11-9-15)22(26)27/h3-7,12,15,19,24H,2,8-11,13H2,1H3,(H,26,27)
InChIKeyANTRXKQFFJFFHB-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.41
Rot. Bonds4

About 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid

4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid (PubChem CID 118627995) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid
PubChem CID118627995
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid
SMILESCCc1cc(NC2COc3cccc(Br)c32)ccc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H25BrN2O3/c1-2-14-12-16(24-19-13-28-20-5-3-4-18(23)21(19)20)6-7-17(14)15-8-10-25(11-9-15)22(26)27/h3-7,12,15,19,24H,2,8-11,13H2,1H3,(H,26,27)
InChIKeyANTRXKQFFJFFHB-UHFFFAOYSA-N
XLogP5.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid
CID 118628074
2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 67128913
[4-[4-[(7-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-2-ethylphenyl]piperidin-1-yl]-cyclopropylmethanone
CID 118627923
4-(2,3-dihydro-1-benzofuran-3-ylamino)-2-methylbenzoic acid
CID 81282707
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
CID 174643908
4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid
CID 170428125
5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130199923
1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid
CID 129246908
4-(2-bromo-3-ethyl-1H-indol-5-yl)piperidine-1-carboxylic acid
CID 146575356
2-amino-5-(3,4-dihydro-2H-chromen-4-ylamino)benzoic acid
CID 62365403
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid (CID 118627995) is 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid is CCc1cc(NC2COc3cccc(Br)c32)ccc1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid?
The InChIKey is ANTRXKQFFJFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-2-14-12-16(24-19-13-28-20-5-3-4-18(23)21(19)20)6-7-17(14)15-8-10-25(11-9-15)22(26)27/h3-7,12,15,19,24H,2,8-11,13H2,1H3,(H,26,27).
What are the key properties of 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid?
4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid has a molecular weight of 445.36 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2-ethylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118627995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).