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

C21H35N5O — CID 111631946

IUPAC3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H35N5O/c1-4-23-21(24-12-8-17-10-14-26(3)15-11-17)25-13-9-18-6-5-7-19(16-18)20(27)22-2/h5-7,16-17H,4,8-15H2,1-3H3,(H,22,27)(H2,23,24,25)
InChIKeyWULMMRJQLUVADW-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.88
Rot. Bonds8

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

3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631946) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631946
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H35N5O/c1-4-23-21(24-12-8-17-10-14-26(3)15-11-17)25-13-9-18-6-5-7-19(16-18)20(27)22-2/h5-7,16-17H,4,8-15H2,1-3H3,(H,22,27)(H2,23,24,25)
InChIKeyWULMMRJQLUVADW-UHFFFAOYSA-N
XLogP1.88
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634519
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631684
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634368
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987294
3-[2-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633765
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631946) is 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCC1CCN(C)CC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is WULMMRJQLUVADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-4-23-21(24-12-8-17-10-14-26(3)15-11-17)25-13-9-18-6-5-7-19(16-18)20(27)22-2/h5-7,16-17H,4,8-15H2,1-3H3,(H,22,27)(H2,23,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 373.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).