3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C23H39IN4O2 — CID 111667885

IUPAC3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C23H38N4O2.HI/c1-4-24-23(25-15-9-17-29-21-12-6-5-7-13-21)26-16-14-19-10-8-11-20(18-19)22(28)27(2)3;/h8,10-11,18,21H,4-7,9,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyBYYBKKLSFBGDPH-UHFFFAOYSA-N
MW530.50 g/mol
LogP3.84
Rot. Bonds10

About 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111667885) has the molecular formula C23H39IN4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111667885
Molecular FormulaC23H39IN4O2
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC Name3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C23H38N4O2.HI/c1-4-24-23(25-15-9-17-29-21-12-6-5-7-13-21)26-16-14-19-10-8-11-20(18-19)22(28)27(2)3;/h8,10-11,18,21H,4-7,9,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyBYYBKKLSFBGDPH-UHFFFAOYSA-N
XLogP3.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

3-[2-[[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668021
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
3-[2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668524
3-[2-[[N-ethyl-N'-(4-phenylmethoxybutyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670819
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669269
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111787036
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668574

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111667885) is 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is BYYBKKLSFBGDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2.HI/c1-4-24-23(25-15-9-17-29-21-12-6-5-7-13-21)26-16-14-19-10-8-11-20(18-19)22(28)27(2)3;/h8,10-11,18,21H,4-7,9,12-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).