ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C18H30IN3O4 — CID 111991762

IUPACethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N3O4.HI/c1-3-19-18(20-12-15(22)16-6-5-11-25-16)21-14-9-7-13(8-10-14)17(23)24-4-2;/h5-6,11,13-15,22H,3-4,7-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyHYVCLYWFFYHUNS-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.61
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 111991762) has the molecular formula C18H30IN3O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID111991762
Molecular FormulaC18H30IN3O4
Molecular Weight479.36 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N3O4.HI/c1-3-19-18(20-12-15(22)16-6-5-11-25-16)21-14-9-7-13(8-10-14)17(23)24-4-2;/h5-6,11,13-15,22H,3-4,7-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyHYVCLYWFFYHUNS-UHFFFAOYSA-N
XLogP2.61
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
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 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256659
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
CID 111991757
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993137
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989894
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318453
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992013
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111991887
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996570
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993538
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995152
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 111991762) is ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NC1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is HYVCLYWFFYHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.HI/c1-3-19-18(20-12-15(22)16-6-5-11-25-16)21-14-9-7-13(8-10-14)17(23)24-4-2;/h5-6,11,13-15,22H,3-4,7-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 111991762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).