ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C19H29BrIN3O2 — CID 111978095

IUPACethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H28BrN3O2.HI/c1-3-21-19(22-13-14-5-9-16(20)10-6-14)23-17-11-7-15(8-12-17)18(24)25-4-2;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyRTRLCMXZVSLLAB-UHFFFAOYSA-N
MW538.27 g/mol
LogP4.24
Rot. Bonds6

About ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 111978095) has the molecular formula C19H29BrIN3O2 and a molecular weight of 538.27 g/mol. Its IUPAC name is ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID111978095
Molecular FormulaC19H29BrIN3O2
Molecular Weight538.27 g/mol
Exact Mass537.05
IUPAC Nameethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NC1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H28BrN3O2.HI/c1-3-21-19(22-13-14-5-9-16(20)10-6-14)23-17-11-7-15(8-12-17)18(24)25-4-2;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyRTRLCMXZVSLLAB-UHFFFAOYSA-N
XLogP4.24
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993390
2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
CID 111977952
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111991762
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 111978095) is ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1)NC1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is RTRLCMXZVSLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O2.HI/c1-3-21-19(22-13-14-5-9-16(20)10-6-14)23-17-11-7-15(8-12-17)18(24)25-4-2;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 538.27 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 111978095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).