4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid

C22H33N3O5 — CID 18173657

IUPAC4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESCOC(Cc1ccc(NC2CCN(C(=O)C3CCN(C(=O)O)CC3)CC2)cc1)OC
InChIInChI=1S/C22H33N3O5/c1-29-20(30-2)15-16-3-5-18(6-4-16)23-19-9-13-24(14-10-19)21(26)17-7-11-25(12-8-17)22(27)28/h3-6,17,19-20,23H,7-15H2,1-2H3,(H,27,28)
InChIKeyITXDDYMVJIPIFB-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.64
Rot. Bonds7

About 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid

4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 18173657) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID18173657
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESCOC(Cc1ccc(NC2CCN(C(=O)C3CCN(C(=O)O)CC3)CC2)cc1)OC
InChIInChI=1S/C22H33N3O5/c1-29-20(30-2)15-16-3-5-18(6-4-16)23-19-9-13-24(14-10-19)21(26)17-7-11-25(12-8-17)22(27)28/h3-6,17,19-20,23H,7-15H2,1-2H3,(H,27,28)
InChIKeyITXDDYMVJIPIFB-UHFFFAOYSA-N
XLogP2.64
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid (CID 18173657) is 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid is COC(Cc1ccc(NC2CCN(C(=O)C3CCN(C(=O)O)CC3)CC2)cc1)OC.
What is the InChIKey of 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is ITXDDYMVJIPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-29-20(30-2)15-16-3-5-18(6-4-16)23-19-9-13-24(14-10-19)21(26)17-7-11-25(12-8-17)22(27)28/h3-6,17,19-20,23H,7-15H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid?
4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,2-dimethoxyethyl)anilino]piperidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18173657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).