ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H41IN4O3 — CID 111156146

IUPACethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C22H40N4O3.HI/c1-3-23-21(25-12-8-19(9-13-25)20(27)29-4-2)24-18-22(10-6-5-7-11-22)26-14-16-28-17-15-26;/h19H,3-18H2,1-2H3,(H,23,24);1H
InChIKeyAFEDVMGALVTFMC-UHFFFAOYSA-N
MW536.50 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156146) has the molecular formula C22H41IN4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156146
Molecular FormulaC22H41IN4O3
Molecular Weight536.50 g/mol
Exact Mass536.22
IUPAC Nameethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C22H40N4O3.HI/c1-3-23-21(25-12-8-19(9-13-25)20(27)29-4-2)24-18-22(10-6-5-7-11-22)26-14-16-28-17-15-26;/h19H,3-18H2,1-2H3,(H,23,24);1H
InChIKeyAFEDVMGALVTFMC-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254968
N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300884
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254969
methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255239
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994283
ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156310
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-morpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 111167353
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
ethyl 1-[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156948
N-ethyl-3-morpholin-4-yl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156119

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156146) is ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is AFEDVMGALVTFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3.HI/c1-3-23-21(25-12-8-19(9-13-25)20(27)29-4-2)24-18-22(10-6-5-7-11-22)26-14-16-28-17-15-26;/h19H,3-18H2,1-2H3,(H,23,24);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).