3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

C14H27N7O — CID 111699183

IUPAC3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCn1cnnc1CC
InChIInChI=1S/C14H27N7O/c1-4-7-16-13(22)6-8-17-14(15-3)18-9-10-21-11-19-20-12(21)5-2/h11H,4-10H2,1-3H3,(H,16,22)(H2,15,17,18)
InChIKeyHYIQSZBSGUUWIP-UHFFFAOYSA-N
MW309.42 g/mol
LogP-0.08
Rot. Bonds9

About 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111699183) has the molecular formula C14H27N7O and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID111699183
Molecular FormulaC14H27N7O
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCn1cnnc1CC
InChIInChI=1S/C14H27N7O/c1-4-7-16-13(22)6-8-17-14(15-3)18-9-10-21-11-19-20-12(21)5-2/h11H,4-10H2,1-3H3,(H,16,22)(H2,15,17,18)
InChIKeyHYIQSZBSGUUWIP-UHFFFAOYSA-N
XLogP-0.08
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl 4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111699797
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111700968
N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111700522
N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111700020
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111700595
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111700594
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
3-(3,5-dichloro-4-pyridinyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167934079
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111699397
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (CID 111699183) is 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCCn1cnnc1CC.
What is the InChIKey of 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is HYIQSZBSGUUWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O/c1-4-7-16-13(22)6-8-17-14(15-3)18-9-10-21-11-19-20-12(21)5-2/h11H,4-10H2,1-3H3,(H,16,22)(H2,15,17,18).
What are the key properties of 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 309.42 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111699183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).