methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate

C19H29N3O4 — CID 111980091

IUPACmethyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H29N3O4/c1-4-20-19(22-10-8-14(9-11-22)18(24)26-3)21-13-17(23)15-6-5-7-16(12-15)25-2/h5-7,12,14,17,23H,4,8-11,13H2,1-3H3,(H,20,21)
InChIKeyYBKDKHLQVYYUMO-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.58
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111980091) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111980091
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H29N3O4/c1-4-20-19(22-10-8-14(9-11-22)18(24)26-3)21-13-17(23)15-6-5-7-16(12-15)25-2/h5-7,12,14,17,23H,4,8-11,13H2,1-3H3,(H,20,21)
InChIKeyYBKDKHLQVYYUMO-UHFFFAOYSA-N
XLogP1.58
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111979793
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111981967
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111500609
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
methyl 1-[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252580
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111980091) is methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YBKDKHLQVYYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-4-20-19(22-10-8-14(9-11-22)18(24)26-3)21-13-17(23)15-6-5-7-16(12-15)25-2/h5-7,12,14,17,23H,4,8-11,13H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111980091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).