ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate

C18H26ClN3O4 — CID 44582228

IUPACethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2cc(Cl)ccc2O)C(=O)N(C)C)CC1
InChIInChI=1S/C18H26ClN3O4/c1-4-26-18(25)21-9-7-15(8-10-21)22(17(24)20(2)3)12-13-11-14(19)5-6-16(13)23/h5-6,11,15,23H,4,7-10,12H2,1-3H3
InChIKeyUCKWAVOHMUTRJE-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.15
Rot. Bonds4

About ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate

ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate (PubChem CID 44582228) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate
PubChem CID44582228
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nameethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2cc(Cl)ccc2O)C(=O)N(C)C)CC1
InChIInChI=1S/C18H26ClN3O4/c1-4-26-18(25)21-9-7-15(8-10-21)22(17(24)20(2)3)12-13-11-14(19)5-6-16(13)23/h5-6,11,15,23H,4,7-10,12H2,1-3H3
InChIKeyUCKWAVOHMUTRJE-UHFFFAOYSA-N
XLogP3.15
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate (CID 44582228) is ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(Cc2cc(Cl)ccc2O)C(=O)N(C)C)CC1.
What is the InChIKey of ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate?
The InChIKey is UCKWAVOHMUTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-4-26-18(25)21-9-7-15(8-10-21)22(17(24)20(2)3)12-13-11-14(19)5-6-16(13)23/h5-6,11,15,23H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate?
ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 44582228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).