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

C23H32N4O3 — CID 111246245

IUPAC3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2cccc(C(=O)NC)c2)cc1OCC
InChIInChI=1S/C23H32N4O3/c1-5-29-20-11-10-17(15-21(20)30-6-2)12-13-26-23(25-4)27-16-18-8-7-9-19(14-18)22(28)24-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyVDMNXASCZRFBLK-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.75
Rot. Bonds10

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

3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111246245) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111246245
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2cccc(C(=O)NC)c2)cc1OCC
InChIInChI=1S/C23H32N4O3/c1-5-29-20-11-10-17(15-21(20)30-6-2)12-13-26-23(25-4)27-16-18-8-7-9-19(14-18)22(28)24-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyVDMNXASCZRFBLK-UHFFFAOYSA-N
XLogP2.75
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111245923
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111246245) is 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is CCOc1ccc(CCN/C(=N/C)NCc2cccc(C(=O)NC)c2)cc1OCC.
What is the InChIKey of 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is VDMNXASCZRFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-29-20-11-10-17(15-21(20)30-6-2)12-13-26-23(25-4)27-16-18-8-7-9-19(14-18)22(28)24-3/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111246245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).