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

C15H29IN4O3 — CID 111255104

IUPACmethyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCO1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-16-15(17-10-13-11-18(2)8-9-22-13)19-6-4-12(5-7-19)14(20)21-3;/h12-13H,4-11H2,1-3H3,(H,16,17);1H
InChIKeyIJAFGPUZTFIQIQ-UHFFFAOYSA-N
MW440.33 g/mol
LogP0.40
Rot. Bonds3

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

methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255104) has the molecular formula C15H29IN4O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255104
Molecular FormulaC15H29IN4O3
Molecular Weight440.33 g/mol
Exact Mass440.13
IUPAC Namemethyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCO1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-16-15(17-10-13-11-18(2)8-9-22-13)19-6-4-12(5-7-19)14(20)21-3;/h12-13H,4-11H2,1-3H3,(H,16,17);1H
InChIKeyIJAFGPUZTFIQIQ-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 50.40
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'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253671
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131170
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302764
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527649
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 2-[(4-methylmorpholin-2-yl)methylamino]-2-oxoacetate
CID 112617409
4-benzyl-N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 110959927
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811
N-[(4-methylmorpholin-2-yl)methyl]acetamide
CID 69087754
N-[[(2S)-4-methylmorpholin-2-yl]methyl]acetamide
CID 170608678
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253935

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255104) is methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC1CN(C)CCO1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is IJAFGPUZTFIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3.HI/c1-16-15(17-10-13-11-18(2)8-9-22-13)19-6-4-12(5-7-19)14(20)21-3;/h12-13H,4-11H2,1-3H3,(H,16,17);1H.
What are the key properties of methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 0.40, 3 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-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).