(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

C25H32ClN3O3 — CID 137372972

IUPAC(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C25H32ClN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3
InChIKeyNFMNWYJPTSECDM-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.64
Rot. Bonds7

About (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372972) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372972
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C25H32ClN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3
InChIKeyNFMNWYJPTSECDM-UHFFFAOYSA-N
XLogP5.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372972) is (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is Cc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is NFMNWYJPTSECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3.
What are the key properties of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-pyridinyl) 4-[1-(4-chloro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).