methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H35IN4O3 — CID 111255294

IUPACmethyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-14(2)16(21-9-11-25-12-10-21)13-20-18(19-3)22-7-5-15(6-8-22)17(23)24-4;/h14-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyVCFQTOBYVUNYTA-UHFFFAOYSA-N
MW482.41 g/mol
LogP1.42
Rot. Bonds5

About methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255294) has the molecular formula C18H35IN4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255294
Molecular FormulaC18H35IN4O3
Molecular Weight482.41 g/mol
Exact Mass482.18
IUPAC Namemethyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-14(2)16(21-9-11-25-12-10-21)13-20-18(19-3)22-7-5-15(6-8-22)17(23)24-4;/h14-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyVCFQTOBYVUNYTA-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

methyl 1-[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254047
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
methyl 1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253935
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 52608858
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
ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330234
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255294) is methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(C(C)C)N1CCOCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is VCFQTOBYVUNYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.HI/c1-14(2)16(21-9-11-25-12-10-21)13-20-18(19-3)22-7-5-15(6-8-22)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-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).