ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate

C20H30N2O4 — CID 108880611

IUPACethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NC(C)Oc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C20H30N2O4/c1-5-25-19(23)17-7-6-12-22(13-17)20(24)21-15(4)26-18-10-8-16(9-11-18)14(2)3/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,21,24)
InChIKeyBNMMOFUAPGYHMS-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.52
Rot. Bonds6

About ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate

ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate (PubChem CID 108880611) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate
PubChem CID108880611
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nameethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)NC(C)Oc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C20H30N2O4/c1-5-25-19(23)17-7-6-12-22(13-17)20(24)21-15(4)26-18-10-8-16(9-11-18)14(2)3/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,21,24)
InChIKeyBNMMOFUAPGYHMS-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-4-carboxylate
CID 108880493
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate (CID 108880611) is ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)NC(C)Oc2ccc(C(C)C)cc2)C1.
What is the InChIKey of ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate?
The InChIKey is BNMMOFUAPGYHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-25-19(23)17-7-6-12-22(13-17)20(24)21-15(4)26-18-10-8-16(9-11-18)14(2)3/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,21,24).
What are the key properties of ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108880611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).