4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid

C23H29N3O4 — CID 54093377

IUPAC4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(C3CCN(C(C)=O)CC3)c2)c1N
InChIInChI=1S/C23H29N3O4/c1-15(27)26-11-8-16(9-12-26)17-4-3-5-18(14-17)25-21-7-6-20(23(28)29)19(22(21)24)10-13-30-2/h3-7,14,16,25H,8-13,24H2,1-2H3,(H,28,29)
InChIKeyMVKUSNXSWWYDML-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.63
Rot. Bonds7

About 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid

4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid (PubChem CID 54093377) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid
PubChem CID54093377
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid
SMILESCOCCc1c(C(=O)O)ccc(Nc2cccc(C3CCN(C(C)=O)CC3)c2)c1N
InChIInChI=1S/C23H29N3O4/c1-15(27)26-11-8-16(9-12-26)17-4-3-5-18(14-17)25-21-7-6-20(23(28)29)19(22(21)24)10-13-30-2/h3-7,14,16,25H,8-13,24H2,1-2H3,(H,28,29)
InChIKeyMVKUSNXSWWYDML-UHFFFAOYSA-N
XLogP3.63
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid?
The IUPAC name of 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid (CID 54093377) is 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid.
What is the SMILES notation for 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid?
The canonical SMILES for 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid is COCCc1c(C(=O)O)ccc(Nc2cccc(C3CCN(C(C)=O)CC3)c2)c1N.
What is the InChIKey of 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid?
The InChIKey is MVKUSNXSWWYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(27)26-11-8-16(9-12-26)17-4-3-5-18(14-17)25-21-7-6-20(23(28)29)19(22(21)24)10-13-30-2/h3-7,14,16,25H,8-13,24H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid?
4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid is sourced from PubChem (CID 54093377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).