3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C21H28N4O2 — CID 111275359

IUPAC3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C21H28N4O2/c1-5-27-19-11-9-16(10-12-19)15-25(4)21(23-3)24-14-17-7-6-8-18(13-17)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeySOJHOQRINYDSOM-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.65
Rot. Bonds7

About 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide

3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111275359) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111275359
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C21H28N4O2/c1-5-27-19-11-9-16(10-12-19)15-25(4)21(23-3)24-14-17-7-6-8-18(13-17)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeySOJHOQRINYDSOM-UHFFFAOYSA-N
XLogP2.65
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.65
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-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111288443
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111274933
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111274632
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111275359) is 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide is CCOc1ccc(CN(C)/C(=N\C)NCc2cccc(C(=O)NC)c2)cc1.
What is the InChIKey of 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is SOJHOQRINYDSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-5-27-19-11-9-16(10-12-19)15-25(4)21(23-3)24-14-17-7-6-8-18(13-17)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111275359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).