N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C22H39IN4O3 — CID 111245926

IUPACN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C22H38N4O3.HI/c1-7-23-21(26-15-14-24-20(27)22(4,5)6)25-13-12-17-10-11-18(28-8-2)19(16-17)29-9-3;/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,27)(H2,23,25,26);1H
InChIKeyXKLMRRMCUHYVMG-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.36
Rot. Bonds11

About N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111245926) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111245926
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC NameN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C22H38N4O3.HI/c1-7-23-21(26-15-14-24-20(27)22(4,5)6)25-13-12-17-10-11-18(28-8-2)19(16-17)29-9-3;/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,27)(H2,23,25,26);1H
InChIKeyXKLMRRMCUHYVMG-UHFFFAOYSA-N
XLogP3.36
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111246119
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111764089
N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46612313
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783210
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401838
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111245926) is N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is XKLMRRMCUHYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-7-23-21(26-15-14-24-20(27)22(4,5)6)25-13-12-17-10-11-18(28-8-2)19(16-17)29-9-3;/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111245926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).