3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C21H34N6O2 — CID 111668430

IUPAC3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C21H34N6O2/c1-17(28)27-14-12-26(13-15-27)11-10-24-21(22-2)23-9-8-18-6-5-7-19(16-18)20(29)25(3)4/h5-7,16H,8-15H2,1-4H3,(H2,22,23,24)
InChIKeyYBNOPNUEWWYNJB-UHFFFAOYSA-N
MW402.54 g/mol
LogP0.26
Rot. Bonds7

About 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668430) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668430
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C21H34N6O2/c1-17(28)27-14-12-26(13-15-27)11-10-24-21(22-2)23-9-8-18-6-5-7-19(16-18)20(29)25(3)4/h5-7,16H,8-15H2,1-4H3,(H2,22,23,24)
InChIKeyYBNOPNUEWWYNJB-UHFFFAOYSA-N
XLogP0.26
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.26
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

N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631606
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669177
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670064
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668756
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668430) is 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is YBNOPNUEWWYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-17(28)27-14-12-26(13-15-27)11-10-24-21(22-2)23-9-8-18-6-5-7-19(16-18)20(29)25(3)4/h5-7,16H,8-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 402.54 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).