methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C19H28ClN3O3 — CID 111500609

IUPACmethyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(OC)c1cccc(Cl)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H28ClN3O3/c1-4-21-19(23-10-8-14(9-11-23)18(24)26-3)22-13-17(25-2)15-6-5-7-16(20)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,22)
InChIKeyKNWRSSOHIWHASN-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.88
Rot. Bonds6

About methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111500609) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111500609
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Namemethyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(OC)c1cccc(Cl)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H28ClN3O3/c1-4-21-19(23-10-8-14(9-11-23)18(24)26-3)22-13-17(25-2)15-6-5-7-16(20)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,22)
InChIKeyKNWRSSOHIWHASN-UHFFFAOYSA-N
XLogP2.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119156434
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960788
methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254807
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
methyl 1-[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252647
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253503

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111500609) is methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(OC)c1cccc(Cl)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KNWRSSOHIWHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-4-21-19(23-10-8-14(9-11-23)18(24)26-3)22-13-17(25-2)15-6-5-7-16(20)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111500609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).