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

C18H35N5O2 — CID 111032942

IUPACethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCN2CCCCC2C)CC1
InChIInChI=1S/C18H35N5O2/c1-3-25-18(24)23-13-8-16(9-14-23)21-17(19)20-10-6-12-22-11-5-4-7-15(22)2/h15-16H,3-14H2,1-2H3,(H3,19,20,21)
InChIKeyQICNNKZRYJTMBF-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.78
Rot. Bonds6

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

ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111032942) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111032942
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Nameethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCN2CCCCC2C)CC1
InChIInChI=1S/C18H35N5O2/c1-3-25-18(24)23-13-8-16(9-14-23)21-17(19)20-10-6-12-22-11-5-4-7-15(22)2/h15-16H,3-14H2,1-2H3,(H3,19,20,21)
InChIKeyQICNNKZRYJTMBF-UHFFFAOYSA-N
XLogP1.78
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
1-cyclohexyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060057
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'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327910
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111023102
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056364
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111032942) is ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCCN2CCCCC2C)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QICNNKZRYJTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-3-25-18(24)23-13-8-16(9-14-23)21-17(19)20-10-6-12-22-11-5-4-7-15(22)2/h15-16H,3-14H2,1-2H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111032942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).