2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide

C23H33N5O2 — CID 111274933

IUPAC2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc(NC(=O)CN(C)C)c2)cc1
InChIInChI=1S/C23H33N5O2/c1-6-30-21-12-10-18(11-13-21)16-28(5)23(24-2)25-15-19-8-7-9-20(14-19)26-22(29)17-27(3)4/h7-14H,6,15-17H2,1-5H3,(H,24,25)(H,26,29)
InChIKeyFREYUACNAGMETJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.79
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111274933) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111274933
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc(NC(=O)CN(C)C)c2)cc1
InChIInChI=1S/C23H33N5O2/c1-6-30-21-12-10-18(11-13-21)16-28(5)23(24-2)25-15-19-8-7-9-20(14-19)26-22(29)17-27(3)4/h7-14H,6,15-17H2,1-5H3,(H,24,25)(H,26,29)
InChIKeyFREYUACNAGMETJ-UHFFFAOYSA-N
XLogP2.79
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111275601
2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 86895610
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111274632
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109384749
2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856
2-(dimethylamino)-N-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111222838
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide (CID 111274933) is 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide is CCOc1ccc(CN(C)/C(=N\C)NCc2cccc(NC(=O)CN(C)C)c2)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is FREYUACNAGMETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-6-30-21-12-10-18(11-13-21)16-28(5)23(24-2)25-15-19-8-7-9-20(14-19)26-22(29)17-27(3)4/h7-14H,6,15-17H2,1-5H3,(H,24,25)(H,26,29).
What are the key properties of 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111274933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).