ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H33ClIN5O3 — CID 111327517

IUPACethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32ClN5O3.HI/c1-3-23-20(26-18-11-14-27(15-12-18)21(29)30-4-2)24-13-5-6-19(28)25-17-9-7-16(22)8-10-17;/h7-10,18H,3-6,11-15H2,1-2H3,(H,25,28)(H2,23,24,26);1H
InChIKeyLUBDSLVCHSDWEB-UHFFFAOYSA-N
MW565.88 g/mol
LogP3.85
Rot. Bonds8

About ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327517) has the molecular formula C21H33ClIN5O3 and a molecular weight of 565.88 g/mol. Its IUPAC name is ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327517
Molecular FormulaC21H33ClIN5O3
Molecular Weight565.88 g/mol
Exact Mass565.13
IUPAC Nameethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32ClN5O3.HI/c1-3-23-20(26-18-11-14-27(15-12-18)21(29)30-4-2)24-13-5-6-19(28)25-17-9-7-16(22)8-10-17;/h7-10,18H,3-6,11-15H2,1-2H3,(H,25,28)(H2,23,24,26);1H
InChIKeyLUBDSLVCHSDWEB-UHFFFAOYSA-N
XLogP3.85
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.88
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928121
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
4-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(4-chlorophenyl)butanamide;hydroiodide
CID 110920535
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
ethyl 4-[[N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328517
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327517) is ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is LUBDSLVCHSDWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O3.HI/c1-3-23-20(26-18-11-14-27(15-12-18)21(29)30-4-2)24-13-5-6-19(28)25-17-9-7-16(22)8-10-17;/h7-10,18H,3-6,11-15H2,1-2H3,(H,25,28)(H2,23,24,26);1H.
What are the key properties of ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 565.88 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).