ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H25ClN4O3 — CID 111801062

IUPACethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(O)c2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN4O3/c1-2-25-17(24)22-9-7-12(8-10-22)21-16(19)20-11-15(23)13-5-3-4-6-14(13)18/h3-6,12,15,23H,2,7-11H2,1H3,(H3,19,20,21)
InChIKeyRGSXJXFUYUYDOR-UHFFFAOYSA-N
MW368.87 g/mol
LogP1.90
Rot. Bonds5

About ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111801062) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111801062
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Nameethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(O)c2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN4O3/c1-2-25-17(24)22-9-7-12(8-10-22)21-16(19)20-11-15(23)13-5-3-4-6-14(13)18/h3-6,12,15,23H,2,7-11H2,1H3,(H3,19,20,21)
InChIKeyRGSXJXFUYUYDOR-UHFFFAOYSA-N
XLogP1.90
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-cyclohexylguanidine
CID 111801100
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111029870
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029513
(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8542384
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
ethyl 4-[[N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111035745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111801062) is ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(O)c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RGSXJXFUYUYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-2-25-17(24)22-9-7-12(8-10-22)21-16(19)20-11-15(23)13-5-3-4-6-14(13)18/h3-6,12,15,23H,2,7-11H2,1H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 368.87 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111801062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).