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

C17H34N6O2 — CID 111071044

IUPACethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCCN(C)CC2)CC1
InChIInChI=1S/C17H34N6O2/c1-3-25-17(24)23-10-5-15(6-11-23)20-16(18)19-7-12-22-9-4-8-21(2)13-14-22/h15H,3-14H2,1-2H3,(H3,18,19,20)
InChIKeyYNANWGDYPSMPRG-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.15
Rot. Bonds5

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

ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111071044) has the molecular formula C17H34N6O2 and a molecular weight of 354.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111071044
Molecular FormulaC17H34N6O2
Molecular Weight354.50 g/mol
Exact Mass354.27
IUPAC Nameethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCCN(C)CC2)CC1
InChIInChI=1S/C17H34N6O2/c1-3-25-17(24)23-10-5-15(6-11-23)20-16(18)19-7-12-22-9-4-8-21(2)13-14-22/h15H,3-14H2,1-2H3,(H3,18,19,20)
InChIKeyYNANWGDYPSMPRG-UHFFFAOYSA-N
XLogP0.15
TPSA86.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111802010
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111071044) is ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCN2CCCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is YNANWGDYPSMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O2/c1-3-25-17(24)23-10-5-15(6-11-23)20-16(18)19-7-12-22-9-4-8-21(2)13-14-22/h15H,3-14H2,1-2H3,(H3,18,19,20).
What are the key properties of ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111071044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).