ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H28N4O4 — CID 111024993

IUPACethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H28N4O4/c1-4-26-18(23)22-9-7-14(8-10-22)21-17(19)20-12-13-5-6-15(24-2)16(11-13)25-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,19,20,21)
InChIKeyZYPTVNYJDUYTOD-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111024993) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111024993
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nameethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H28N4O4/c1-4-26-18(23)22-9-7-14(8-10-22)21-17(19)20-12-13-5-6-15(24-2)16(11-13)25-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,19,20,21)
InChIKeyZYPTVNYJDUYTOD-UHFFFAOYSA-N
XLogP1.73
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.73
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

ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804315
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8682128
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[[3-(butanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111024993) is ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZYPTVNYJDUYTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-4-26-18(23)22-9-7-14(8-10-22)21-17(19)20-12-13-5-6-15(24-2)16(11-13)25-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111024993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).