ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate

C18H27N3O4 — CID 108878485

IUPACethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCOc2cccc(C)c2C)CC1
InChIInChI=1S/C18H27N3O4/c1-4-24-18(23)21-10-8-15(9-11-21)20-17(22)19-12-25-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,19,20,22)
InChIKeyTZDYJCCXUDDDKN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.56
Rot. Bonds5

About ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate

ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 108878485) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID108878485
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCOc2cccc(C)c2C)CC1
InChIInChI=1S/C18H27N3O4/c1-4-24-18(23)21-10-8-15(9-11-21)20-17(22)19-12-25-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,19,20,22)
InChIKeyTZDYJCCXUDDDKN-UHFFFAOYSA-N
XLogP2.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
N-(1-butanoylpiperidin-4-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 108560809
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7981850
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 108552797
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[2-(4-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108891194
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
2-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
2-(2,3-dimethylphenoxy)-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 108552814
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
ethyl 4-(3-phenylbutylcarbamoylamino)piperidine-1-carboxylate
CID 60614184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate (CID 108878485) is ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NCOc2cccc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is TZDYJCCXUDDDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-24-18(23)21-10-8-15(9-11-21)20-17(22)19-12-25-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,19,20,22).
What are the key properties of ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate?
ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108878485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).