3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C20H33N5O2 — CID 111668748

IUPAC3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H33N5O2/c1-6-21-20(23-13-11-18(26)24-15(2)3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyXOYOEMPXCAFQOE-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.40
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668748) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668748
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H33N5O2/c1-6-21-20(23-13-11-18(26)24-15(2)3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyXOYOEMPXCAFQOE-UHFFFAOYSA-N
XLogP1.40
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.40
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'}

Analyze 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[N-ethyl-N'-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669799
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670528
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668748) is 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCC(=O)NC(C)C)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is XOYOEMPXCAFQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-6-21-20(23-13-11-18(26)24-15(2)3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23).
What are the key properties of 3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 375.52 g/mol, XLogP of 1.40, 9 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'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).