3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C21H29N5O — CID 111667870

IUPAC3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H29N5O/c1-4-22-21(25-15-12-19-10-5-6-13-23-19)24-14-11-17-8-7-9-18(16-17)20(27)26(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyICILHYGGXOKLFY-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.12
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111667870) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111667870
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C21H29N5O/c1-4-22-21(25-15-12-19-10-5-6-13-23-19)24-14-11-17-8-7-9-18(16-17)20(27)26(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyICILHYGGXOKLFY-UHFFFAOYSA-N
XLogP2.12
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.12
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-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670528
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
3-[2-[[N-ethyl-N'-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669799
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111667870) is 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCc1ccccn1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is ICILHYGGXOKLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-22-21(25-15-12-19-10-5-6-13-23-19)24-14-11-17-8-7-9-18(16-17)20(27)26(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 367.50 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111667870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).