4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid

C24H30N2O4 — CID 12919532

IUPAC4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(N2C[C@H](C)C[C@H](C)C2)c(C(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H30N2O4/c1-16-12-17(2)15-26(14-16)22-9-8-20(30-3)13-21(22)23(27)25-11-10-18-4-6-19(7-5-18)24(28)29/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,25,27)(H,28,29)/t16-,17+
InChIKeyRGTZTIGWDGHKJV-CALCHBBNSA-N
MW410.51 g/mol
LogP3.85
Rot. Bonds7

About 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid

4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid (PubChem CID 12919532) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid
PubChem CID12919532
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(N2C[C@H](C)C[C@H](C)C2)c(C(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H30N2O4/c1-16-12-17(2)15-26(14-16)22-9-8-20(30-3)13-21(22)23(27)25-11-10-18-4-6-19(7-5-18)24(28)29/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,25,27)(H,28,29)/t16-,17+
InChIKeyRGTZTIGWDGHKJV-CALCHBBNSA-N
XLogP3.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid (CID 12919532) is 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid is COc1ccc(N2C[C@H](C)C[C@H](C)C2)c(C(=O)NCCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid?
The InChIKey is RGTZTIGWDGHKJV-CALCHBBNSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16-12-17(2)15-26(14-16)22-9-8-20(30-3)13-21(22)23(27)25-11-10-18-4-6-19(7-5-18)24(28)29/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,25,27)(H,28,29)/t16-,17+.
What are the key properties of 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid?
4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 12919532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).