ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

C22H35N3O3 — CID 111156271

IUPACethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCOCc1ccccc1C/N=C(\NCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H35N3O3/c1-4-15-27-17-20-10-8-7-9-19(20)16-24-22(23-5-2)25-13-11-18(12-14-25)21(26)28-6-3/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24)
InChIKeyFCAMIQAWIGLIDH-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.35
Rot. Bonds9

About ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156271) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156271
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCOCc1ccccc1C/N=C(\NCC)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H35N3O3/c1-4-15-27-17-20-10-8-7-9-19(20)16-24-22(23-5-2)25-13-11-18(12-14-25)21(26)28-6-3/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24)
InChIKeyFCAMIQAWIGLIDH-UHFFFAOYSA-N
XLogP3.35
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156948
ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157885
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
ethyl 1-[N-ethyl-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155888
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156271) is ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCCOCc1ccccc1C/N=C(\NCC)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FCAMIQAWIGLIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-4-15-27-17-20-10-8-7-9-19(20)16-24-22(23-5-2)25-13-11-18(12-14-25)21(26)28-6-3/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24).
What are the key properties of ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).