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

C20H32IN5O4 — CID 111328859

IUPACethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H31N5O4.HI/c1-4-29-20(27)25-13-9-16(10-14-25)24-19(21-2)23-12-11-22-18(26)15-5-7-17(28-3)8-6-15;/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyYEVBTXIAFMJKIP-UHFFFAOYSA-N
MW533.41 g/mol
LogP1.83
Rot. Bonds7

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

ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328859) has the molecular formula C20H32IN5O4 and a molecular weight of 533.41 g/mol. Its IUPAC name is ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328859
Molecular FormulaC20H32IN5O4
Molecular Weight533.41 g/mol
Exact Mass533.15
IUPAC Nameethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H31N5O4.HI/c1-4-29-20(27)25-13-9-16(10-14-25)24-19(21-2)23-12-11-22-18(26)15-5-7-17(28-3)8-6-15;/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyYEVBTXIAFMJKIP-UHFFFAOYSA-N
XLogP1.83
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329544
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl 4-[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329482
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328859) is ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is YEVBTXIAFMJKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4.HI/c1-4-29-20(27)25-13-9-16(10-14-25)24-19(21-2)23-12-11-22-18(26)15-5-7-17(28-3)8-6-15;/h5-8,16H,4,9-14H2,1-3H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 533.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).