ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H30N4O4 — CID 111044464

IUPACethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C19H30N4O4/c1-4-27-19(24)23-11-8-15(9-12-23)22-18(20)21-10-7-14-13-16(25-2)5-6-17(14)26-3/h5-6,13,15H,4,7-12H2,1-3H3,(H3,20,21,22)
InChIKeyPQKGHPRMBDXTOX-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.77
Rot. Bonds7

About ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111044464) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111044464
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nameethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C19H30N4O4/c1-4-27-19(24)23-11-8-15(9-12-23)22-18(20)21-10-7-14-13-16(25-2)5-6-17(14)26-3/h5-6,13,15H,4,7-12H2,1-3H3,(H3,20,21,22)
InChIKeyPQKGHPRMBDXTOX-UHFFFAOYSA-N
XLogP1.77
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.77
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'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327527
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111030448
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111030447
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111044464) is ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCc2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PQKGHPRMBDXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-4-27-19(24)23-11-8-15(9-12-23)22-18(20)21-10-7-14-13-16(25-2)5-6-17(14)26-3/h5-6,13,15H,4,7-12H2,1-3H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111044464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).