N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C21H36N4O3 — CID 111246277

IUPACN-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCOc1ccc(CCN/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C21H36N4O3/c1-7-27-17-10-9-16(15-18(17)28-8-2)11-12-24-20(22-6)25-14-13-23-19(26)21(3,4)5/h9-10,15H,7-8,11-14H2,1-6H3,(H,23,26)(H2,22,24,25)
InChIKeyMMOIWEPJSACZHE-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.35
Rot. Bonds10

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

N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111246277) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111246277
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCOc1ccc(CCN/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C21H36N4O3/c1-7-27-17-10-9-16(15-18(17)28-8-2)11-12-24-20(22-6)25-14-13-23-19(26)21(3,4)5/h9-10,15H,7-8,11-14H2,1-6H3,(H,23,26)(H2,22,24,25)
InChIKeyMMOIWEPJSACZHE-UHFFFAOYSA-N
XLogP2.35
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.35
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'}

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Related Compounds

N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111214702
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46612313
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610043
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111245923
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111783204
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111245580
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111246277) is N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCOc1ccc(CCN/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCC.
What is the InChIKey of N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is MMOIWEPJSACZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-7-27-17-10-9-16(15-18(17)28-8-2)11-12-24-20(22-6)25-14-13-23-19(26)21(3,4)5/h9-10,15H,7-8,11-14H2,1-6H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 392.54 g/mol, XLogP of 2.35, 10 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'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111246277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).