ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate

C19H37N5O3 — CID 111330234

IUPACethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C(C)C)N2CCOCC2)CC1
InChIInChI=1S/C19H37N5O3/c1-5-27-19(25)24-8-6-16(7-9-24)22-18(20-4)21-14-17(15(2)3)23-10-12-26-13-11-23/h15-17H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyZYOQSWCFTTUTHJ-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.13
Rot. Bonds6

About ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111330234) has the molecular formula C19H37N5O3 and a molecular weight of 383.54 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111330234
Molecular FormulaC19H37N5O3
Molecular Weight383.54 g/mol
Exact Mass383.29
IUPAC Nameethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C(C)C)N2CCOCC2)CC1
InChIInChI=1S/C19H37N5O3/c1-5-27-19(25)24-8-6-16(7-9-24)22-18(20-4)21-14-17(15(2)3)23-10-12-26-13-11-23/h15-17H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyZYOQSWCFTTUTHJ-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.13
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-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330239
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328703
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019780
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111019781
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328704
ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329660
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
N-cyclohexyl-2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111930342
ethyl 4-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327163
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111330234) is ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(C(C)C)N2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZYOQSWCFTTUTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3/c1-5-27-19(25)24-8-6-16(7-9-24)22-18(20-4)21-14-17(15(2)3)23-10-12-26-13-11-23/h15-17H,5-14H2,1-4H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111330234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).