ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H37IN4O3 — CID 110037250

IUPACethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.I
InChIInChI=1S/C20H36N4O3.HI/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyQPAJJSQPXZYYAR-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.49
Rot. Bonds6

About ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110037250) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110037250
Molecular FormulaC20H37IN4O3
Molecular Weight508.45 g/mol
Exact Mass508.19
IUPAC Nameethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.I
InChIInChI=1S/C20H36N4O3.HI/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyQPAJJSQPXZYYAR-UHFFFAOYSA-N
XLogP2.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[(cyclohexylmethylamino)-pyrrolidin-1-ylmethylidene]amino]-N,N-dimethylacetamide
CID 111493030
2-[[(cyclohexylmethylamino)-(3-methylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110037309
2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044496
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
2-[[(cyclohexylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110040689
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
2-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995177
tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252
ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110037250) is ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.I.
What is the InChIKey of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is QPAJJSQPXZYYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16;/h16-17H,4-15H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).