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

C21H35IN4O4 — CID 111327527

IUPACethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-10-13-25(14-11-17)21(26)29-6-2)23-12-9-16-15-18(27-3)7-8-19(16)28-4;/h7-8,15,17H,5-6,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyFQABBXVPBOXBSB-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.04
Rot. Bonds8

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

ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327527) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327527
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nameethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-10-13-25(14-11-17)21(26)29-6-2)23-12-9-16-15-18(27-3)7-8-19(16)28-4;/h7-8,15,17H,5-6,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyFQABBXVPBOXBSB-UHFFFAOYSA-N
XLogP3.04
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.04
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-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141466
ethyl 4-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329303
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328522
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019526
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111210107
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327527) is ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FQABBXVPBOXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-5-22-20(24-17-10-13-25(14-11-17)21(26)29-6-2)23-12-9-16-15-18(27-3)7-8-19(16)28-4;/h7-8,15,17H,5-6,9-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.04, 8 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]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).