ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate

C26H35N3O2 — CID 142821606

IUPACethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(/C(N)=N/Cc2ccc(C(C)(C)C)cc2)(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c1-5-31-24(30)29-17-15-26(16-18-29,22-9-7-6-8-10-22)23(27)28-19-20-11-13-21(14-12-20)25(2,3)4/h6-14H,5,15-19H2,1-4H3,(H2,27,28)
InChIKeyIDWFJCVYBIATIR-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.03
Rot. Bonds5

About ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate

ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 142821606) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate
PubChem CID142821606
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Nameethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(/C(N)=N/Cc2ccc(C(C)(C)C)cc2)(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c1-5-31-24(30)29-17-15-26(16-18-29,22-9-7-6-8-10-22)23(27)28-19-20-11-13-21(14-12-20)25(2,3)4/h6-14H,5,15-19H2,1-4H3,(H2,27,28)
InChIKeyIDWFJCVYBIATIR-UHFFFAOYSA-N
XLogP5.03
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate (CID 142821606) is ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate is CCOC(=O)N1CCC(/C(N)=N/Cc2ccc(C(C)(C)C)cc2)(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is IDWFJCVYBIATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-31-24(30)29-17-15-26(16-18-29,22-9-7-6-8-10-22)23(27)28-19-20-11-13-21(14-12-20)25(2,3)4/h6-14H,5,15-19H2,1-4H3,(H2,27,28).
What are the key properties of ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate?
ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 421.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 142821606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).