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

C16H31N5O2 — CID 111802010

IUPACethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2CCCN(C)C2)CC1
InChIInChI=1S/C16H31N5O2/c1-3-23-16(22)21-9-6-14(7-10-21)19-15(17)18-11-13-5-4-8-20(2)12-13/h13-14H,3-12H2,1-2H3,(H3,17,18,19)
InChIKeyGXIUQPSTSPYZNY-UHFFFAOYSA-N
MW325.46 g/mol
LogP0.85
Rot. Bonds4

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

ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111802010) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111802010
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Nameethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2CCCN(C)C2)CC1
InChIInChI=1S/C16H31N5O2/c1-3-23-16(22)21-9-6-14(7-10-21)19-15(17)18-11-13-5-4-8-20(2)12-13/h13-14H,3-12H2,1-2H3,(H3,17,18,19)
InChIKeyGXIUQPSTSPYZNY-UHFFFAOYSA-N
XLogP0.85
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.85
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'}

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Related Compounds

ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111086509
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111821073
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111802010) is ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2CCCN(C)C2)CC1.
What is the InChIKey of ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GXIUQPSTSPYZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-3-23-16(22)21-9-6-14(7-10-21)19-15(17)18-11-13-5-4-8-20(2)12-13/h13-14H,3-12H2,1-2H3,(H3,17,18,19).
What are the key properties of ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 325.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111802010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).