ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H31N5O2 — CID 111078737

IUPACethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-3-26-19(25)24-12-9-17(10-13-24)22-18(20)21-11-14-23(2)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H3,20,21,22)
InChIKeyZKLBNNAYZWJQNV-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.64
Rot. Bonds7

About ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111078737) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111078737
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nameethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN(C)Cc2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-3-26-19(25)24-12-9-17(10-13-24)22-18(20)21-11-14-23(2)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H3,20,21,22)
InChIKeyZKLBNNAYZWJQNV-UHFFFAOYSA-N
XLogP1.64
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.64
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-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111062200
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111078737) is ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCN(C)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZKLBNNAYZWJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-26-19(25)24-12-9-17(10-13-24)22-18(20)21-11-14-23(2)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111078737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).