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

C18H35IN4O2 — CID 111254688

IUPACmethyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)N1CCC(C)CC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H34N4O2.HI/c1-14-5-9-21(10-6-14)15(2)13-20-18(19-3)22-11-7-16(8-12-22)17(23)24-4;/h14-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyWYMSBDJPXOCIAN-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.19
Rot. Bonds4

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

methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254688) has the molecular formula C18H35IN4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254688
Molecular FormulaC18H35IN4O2
Molecular Weight466.41 g/mol
Exact Mass466.18
IUPAC Namemethyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)N1CCC(C)CC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H34N4O2.HI/c1-14-5-9-21(10-6-14)15(2)13-20-18(19-3)22-11-7-16(8-12-22)17(23)24-4;/h14-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyWYMSBDJPXOCIAN-UHFFFAOYSA-N
XLogP2.19
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934216
ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163368
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715
methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255294
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253826
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254894
tert-butyl 4-[2-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 110620686

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254688) is methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(C)N1CCC(C)CC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is WYMSBDJPXOCIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2.HI/c1-14-5-9-21(10-6-14)15(2)13-20-18(19-3)22-11-7-16(8-12-22)17(23)24-4;/h14-16H,5-13H2,1-4H3,(H,19,20);1H.
What are the key properties of methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).