ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H35IN4O4 — CID 111805151

IUPACethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-6-29-20(26)25-11-9-16(10-12-25)24-19(22)23-14-21(2,3)15-7-8-17(27-4)18(13-15)28-5;/h7-8,13,16H,6,9-12,14H2,1-5H3,(H3,22,23,24);1H
InChIKeyDNEOQEUFMOGQJZ-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.12
Rot. Bonds7

About ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111805151) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111805151
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nameethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-6-29-20(26)25-11-9-16(10-12-25)24-19(22)23-14-21(2,3)15-7-8-17(27-4)18(13-15)28-5;/h7-8,13,16H,6,9-12,14H2,1-5H3,(H3,22,23,24);1H
InChIKeyDNEOQEUFMOGQJZ-UHFFFAOYSA-N
XLogP3.12
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[2-(4-ethylphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111859831
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111096287
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111819942
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111833900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111805151) is ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DNEOQEUFMOGQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-6-29-20(26)25-11-9-16(10-12-25)24-19(22)23-14-21(2,3)15-7-8-17(27-4)18(13-15)28-5;/h7-8,13,16H,6,9-12,14H2,1-5H3,(H3,22,23,24);1H.
What are the key properties of ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.12, 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-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111805151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).