ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate

C20H30ClN3O3 — CID 111991757

IUPACethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H30ClN3O3/c1-3-22-20(23-13-18(25)14-5-9-16(21)10-6-14)24-17-11-7-15(8-12-17)19(26)27-4-2/h5-6,9-10,15,17-18,25H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyNGRDPRPFVLARFP-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.05
Rot. Bonds7

About ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate

ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate (PubChem CID 111991757) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
PubChem CID111991757
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H30ClN3O3/c1-3-22-20(23-13-18(25)14-5-9-16(21)10-6-14)24-17-11-7-15(8-12-17)19(26)27-4-2/h5-6,9-10,15,17-18,25H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyNGRDPRPFVLARFP-UHFFFAOYSA-N
XLogP3.05
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111991762
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
CID 111993307
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994161
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate (CID 111991757) is ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is NGRDPRPFVLARFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-3-22-20(23-13-18(25)14-5-9-16(21)10-6-14)24-17-11-7-15(8-12-17)19(26)27-4-2/h5-6,9-10,15,17-18,25H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 111991757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).