ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H42IN5O3 — CID 111330239

IUPACethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-5-17(6-2)19(25-12-14-28-15-13-25)16-23-20(22-4)24-18-8-10-26(11-9-18)21(27)29-7-3;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZATJMHYRPKDHLS-UHFFFAOYSA-N
MW539.50 g/mol
LogP2.53
Rot. Bonds8

About ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330239) has the molecular formula C21H42IN5O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111330239
Molecular FormulaC21H42IN5O3
Molecular Weight539.50 g/mol
Exact Mass539.23
IUPAC Nameethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-5-17(6-2)19(25-12-14-28-15-13-25)16-23-20(22-4)24-18-8-10-26(11-9-18)21(27)29-7-3;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZATJMHYRPKDHLS-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330234
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
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-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
ethyl 4-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327163
2-[[(cyclohexylamino)-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111364475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111330239) is ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCC(C(CC)CC)N2CCOCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ZATJMHYRPKDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3.HI/c1-5-17(6-2)19(25-12-14-28-15-13-25)16-23-20(22-4)24-18-8-10-26(11-9-18)21(27)29-7-3;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 539.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).