ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate

C19H36N4O3 — CID 111824147

IUPACethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2CC(OCC)C2(CC)CC)CC1
InChIInChI=1S/C19H36N4O3/c1-5-19(6-2)15(13-16(19)25-7-3)22-17(20)21-14-9-11-23(12-10-14)18(24)26-8-4/h14-16H,5-13H2,1-4H3,(H3,20,21,22)
InChIKeyQRVHFWIQUHVHHV-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.50
Rot. Bonds7

About ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111824147) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111824147
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Nameethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2CC(OCC)C2(CC)CC)CC1
InChIInChI=1S/C19H36N4O3/c1-5-19(6-2)15(13-16(19)25-7-3)22-17(20)21-14-9-11-23(12-10-14)18(24)26-8-4/h14-16H,5-13H2,1-4H3,(H3,20,21,22)
InChIKeyQRVHFWIQUHVHHV-UHFFFAOYSA-N
XLogP2.50
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.50
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-[[(3Z)-3-amino-3-hydroxyiminopropanoyl]amino]piperidine-1-carboxylate
CID 43333243
2-(3-ethoxy-2,2-diethylcyclobutyl)guanidine
CID 111824177
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111815321
ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
ethyl 4-(piperidine-4-carbonylamino)piperidine-1-carboxylate
CID 24699538
ethyl 4-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 51165095
ethyl 4-[(3-aminocyclohexanecarbonyl)amino]piperidine-1-carboxylate
CID 62776469
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111824147) is ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/C2CC(OCC)C2(CC)CC)CC1.
What is the InChIKey of ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QRVHFWIQUHVHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-5-19(6-2)15(13-16(19)25-7-3)22-17(20)21-14-9-11-23(12-10-14)18(24)26-8-4/h14-16H,5-13H2,1-4H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(3-ethoxy-2,2-diethylcyclobutyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111824147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).