ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 111086048

IUPACethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)N2CCC(C)CC2)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-25-18(24)23-11-7-16(8-12-23)21-17(19)20-13-15(3)22-9-5-14(2)6-10-22;/h14-16H,4-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySYKAPZXWLZMVPO-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111086048) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111086048
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)N2CCC(C)CC2)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-25-18(24)23-11-7-16(8-12-23)21-17(19)20-13-15(3)22-9-5-14(2)6-10-22;/h14-16H,4-13H2,1-3H3,(H3,19,20,21);1H
InChIKeySYKAPZXWLZMVPO-UHFFFAOYSA-N
XLogP2.25
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056364
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
1-cyclopropyl-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110925393
ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070462
ethyl 4-[[N'-[3-(butan-2-ylamino)-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111073366
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108942733
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
4-methyl-N'-[2-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110920423
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111086048) is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC(C)N2CCC(C)CC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SYKAPZXWLZMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-4-25-18(24)23-11-7-16(8-12-23)21-17(19)20-13-15(3)22-9-5-14(2)6-10-22;/h14-16H,4-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111086048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).