3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C23H32N4O2 — CID 111668822

IUPAC3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCOCc1ccc(CN/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C23H32N4O2/c1-5-29-17-20-11-9-19(10-12-20)16-26-23(24-2)25-14-13-18-7-6-8-21(15-18)22(28)27(3)4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyJNMJSEGRIWZTLO-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.83
Rot. Bonds9

About 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668822) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668822
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCOCc1ccc(CN/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C23H32N4O2/c1-5-29-17-20-11-9-19(10-12-20)16-26-23(24-2)25-14-13-18-7-6-8-21(15-18)22(28)27(3)4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyJNMJSEGRIWZTLO-UHFFFAOYSA-N
XLogP2.83
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.83
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'}

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Related Compounds

3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
3-[2-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668611
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
N,N-dimethyl-3-[2-[[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668404

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668822) is 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCOCc1ccc(CN/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is JNMJSEGRIWZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-29-17-20-11-9-19(10-12-20)16-26-23(24-2)25-14-13-18-7-6-8-21(15-18)22(28)27(3)4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).