ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C20H32IN3O4 — CID 111993390

IUPACethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H31N3O4.HI/c1-4-21-20(22-13-15-7-6-8-17(26-3)18(15)24)23-16-11-9-14(10-12-16)19(25)27-5-2;/h6-8,14,16,24H,4-5,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyLJFJZAKHCOQXAO-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 111993390) has the molecular formula C20H32IN3O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID111993390
Molecular FormulaC20H32IN3O4
Molecular Weight505.40 g/mol
Exact Mass505.14
IUPAC Nameethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H31N3O4.HI/c1-4-21-20(22-13-15-7-6-8-17(26-3)18(15)24)23-16-11-9-14(10-12-16)19(25)27-5-2;/h6-8,14,16,24H,4-5,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyLJFJZAKHCOQXAO-UHFFFAOYSA-N
XLogP3.20
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111996893
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111991877
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111999064
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993469
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
CID 111999065
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 111993620
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992407
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 111993390) is ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NC1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is LJFJZAKHCOQXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.HI/c1-4-21-20(22-13-15-7-6-8-17(26-3)18(15)24)23-16-11-9-14(10-12-16)19(25)27-5-2;/h6-8,14,16,24H,4-5,9-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.20, 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-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 111993390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).