2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate

C24H44N2O3S — CID 126694173

IUPAC2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCSN1CCC(COCCC2CC2C2CCN(C(=O)OCC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N2O3S/c1-5-30-26-13-6-19(7-14-26)17-28-15-10-21-16-22(21)20-8-11-25(12-9-20)23(27)29-18-24(2,3)4/h19-22H,5-18H2,1-4H3
InChIKeySMSRJFALRDXROA-UHFFFAOYSA-N
MW440.69 g/mol
LogP5.30
Rot. Bonds9

About 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate

2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 126694173) has the molecular formula C24H44N2O3S and a molecular weight of 440.69 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID126694173
Molecular FormulaC24H44N2O3S
Molecular Weight440.69 g/mol
Exact Mass440.31
IUPAC Name2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCSN1CCC(COCCC2CC2C2CCN(C(=O)OCC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N2O3S/c1-5-30-26-13-6-19(7-14-26)17-28-15-10-21-16-22(21)20-8-11-25(12-9-20)23(27)29-18-24(2,3)4/h19-22H,5-18H2,1-4H3
InChIKeySMSRJFALRDXROA-UHFFFAOYSA-N
XLogP5.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate (CID 126694173) is 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate is CCSN1CCC(COCCC2CC2C2CCN(C(=O)OCC(C)(C)C)CC2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is SMSRJFALRDXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O3S/c1-5-30-26-13-6-19(7-14-26)17-28-15-10-21-16-22(21)20-8-11-25(12-9-20)23(27)29-18-24(2,3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 440.69 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[2-[2-[(1-ethylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 126694173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).