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

C17H35N5O4S — CID 111328494

IUPACethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H35N5O4S/c1-5-18-16(19-11-8-12-22(6-2)27(4,24)25)20-15-9-13-21(14-10-15)17(23)26-7-3/h15H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyNNCUNZJATJZDNT-UHFFFAOYSA-N
MW405.57 g/mol
LogP0.83
Rot. Bonds9

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

ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328494) has the molecular formula C17H35N5O4S and a molecular weight of 405.57 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328494
Molecular FormulaC17H35N5O4S
Molecular Weight405.57 g/mol
Exact Mass405.24
IUPAC Nameethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H35N5O4S/c1-5-18-16(19-11-8-12-22(6-2)27(4,24)25)20-15-9-13-21(14-10-15)17(23)26-7-3/h15H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyNNCUNZJATJZDNT-UHFFFAOYSA-N
XLogP0.83
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830625
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327684
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110987534
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329712
ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]piperidine-1-carboxylate
CID 113149821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328494) is ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is NNCUNZJATJZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O4S/c1-5-18-16(19-11-8-12-22(6-2)27(4,24)25)20-15-9-13-21(14-10-15)17(23)26-7-3/h15H,5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 405.57 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).