methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate

C17H32N4O2 — CID 111252969

IUPACmethyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCN1CCCC(C)C1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-14-5-4-9-20(13-14)12-8-19-17(18-2)21-10-6-15(7-11-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyZEYRUFKDKLMFNF-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.18
Rot. Bonds4

About methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252969) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252969
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Namemethyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCN1CCCC(C)C1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H32N4O2/c1-14-5-4-9-20(13-14)12-8-19-17(18-2)21-10-6-15(7-11-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyZEYRUFKDKLMFNF-UHFFFAOYSA-N
XLogP1.18
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.18
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
4-ethoxy-N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]piperidine-1-carboximidamide
CID 111959859
ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157413
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748072
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
methyl 1-[N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252016
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
1-(cyclopropanecarbonyl)-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 94115475
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-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252969) is methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCN1CCCC(C)C1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZEYRUFKDKLMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-14-5-4-9-20(13-14)12-8-19-17(18-2)21-10-6-15(7-11-21)16(22)23-3/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 1.18, 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-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).