3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H38N6O — CID 111633215

IUPAC3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H38N6O/c1-5-24-22(26-17-18(3)28-14-12-27(6-2)13-15-28)25-11-10-19-8-7-9-20(16-19)21(29)23-4/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,23,29)(H2,24,25,26)
InChIKeyZYNDCLACKOCPME-UHFFFAOYSA-N
MW402.59 g/mol
LogP1.17
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111633215) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111633215
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H38N6O/c1-5-24-22(26-17-18(3)28-14-12-27(6-2)13-15-28)25-11-10-19-8-7-9-20(16-19)21(29)23-4/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,23,29)(H2,24,25,26)
InChIKeyZYNDCLACKOCPME-UHFFFAOYSA-N
XLogP1.17
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 51.17
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-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632091
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
3-[2-[[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634519
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
3-[2-[[N'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111633215) is 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is ZYNDCLACKOCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-5-24-22(26-17-18(3)28-14-12-27(6-2)13-15-28)25-11-10-19-8-7-9-20(16-19)21(29)23-4/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,23,29)(H2,24,25,26).
What are the key properties of 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 402.59 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).