3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C21H35N5O — CID 111669030

IUPAC3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCN(CC)C1CC1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H35N5O/c1-5-22-21(24-14-15-26(6-2)19-10-11-19)23-13-12-17-8-7-9-18(16-17)20(27)25(3)4/h7-9,16,19H,5-6,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyIJHJTVSIZVJJPF-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.97
Rot. Bonds10

About 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669030) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669030
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCN(CC)C1CC1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H35N5O/c1-5-22-21(24-14-15-26(6-2)19-10-11-19)23-13-12-17-8-7-9-18(16-17)20(27)25(3)4/h7-9,16,19H,5-6,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyIJHJTVSIZVJJPF-UHFFFAOYSA-N
XLogP1.97
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.97
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-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
3-[2-[[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668021
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669644
3-[2-[[N-ethyl-N'-[(4-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668577
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668574
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670528
3-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987569

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669030) is 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCN(CC)C1CC1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is IJHJTVSIZVJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-5-22-21(24-14-15-26(6-2)19-10-11-19)23-13-12-17-8-7-9-18(16-17)20(27)25(3)4/h7-9,16,19H,5-6,10-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 373.55 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).