tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate

C24H43N3O3 — CID 67412889

IUPACtert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1(N(CCCC)C(=O)NCC2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H43N3O3/c1-6-8-16-27(21(28)25-19-20-12-10-9-11-13-20)24(7-2)14-17-26(18-15-24)22(29)30-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3,(H,25,28)
InChIKeyGFMLKQDLRZINQM-UHFFFAOYSA-N
MW421.63 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate

tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate (PubChem CID 67412889) has the molecular formula C24H43N3O3 and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate
PubChem CID67412889
Molecular FormulaC24H43N3O3
Molecular Weight421.63 g/mol
Exact Mass421.33
IUPAC Nametert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1(N(CCCC)C(=O)NCC2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H43N3O3/c1-6-8-16-27(21(28)25-19-20-12-10-9-11-13-20)24(7-2)14-17-26(18-15-24)22(29)30-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3,(H,25,28)
InChIKeyGFMLKQDLRZINQM-UHFFFAOYSA-N
XLogP5.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate (CID 67412889) is tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate is C=CC1(N(CCCC)C(=O)NCC2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate?
The InChIKey is GFMLKQDLRZINQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O3/c1-6-8-16-27(21(28)25-19-20-12-10-9-11-13-20)24(7-2)14-17-26(18-15-24)22(29)30-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3,(H,25,28).
What are the key properties of tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate?
tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[butyl(cyclohexylmethylcarbamoyl)amino]-4-ethenylpiperidine-1-carboxylate is sourced from PubChem (CID 67412889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).