1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide

C18H34N8O — CID 111699719

IUPAC1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCn1cnnc1CC
InChIInChI=1S/C18H34N8O/c1-3-16-24-23-14-26(16)12-9-22-18(20-4-2)21-8-6-11-25-10-5-7-15(13-25)17(19)27/h14-15H,3-13H2,1-2H3,(H2,19,27)(H2,20,21,22)
InChIKeyQFZSAGCQBYMJRP-UHFFFAOYSA-N
MW378.53 g/mol
LogP-0.02
Rot. Bonds10

About 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 111699719) has the molecular formula C18H34N8O and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID111699719
Molecular FormulaC18H34N8O
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Name1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCn1cnnc1CC
InChIInChI=1S/C18H34N8O/c1-3-16-24-23-14-26(16)12-9-22-18(20-4-2)21-8-6-11-25-10-5-7-15(13-25)17(19)27/h14-15H,3-13H2,1-2H3,(H2,19,27)(H2,20,21,22)
InChIKeyQFZSAGCQBYMJRP-UHFFFAOYSA-N
XLogP-0.02
TPSA113.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700137
1-[3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111395521
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111699110
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
CID 111701521
1-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110957961
1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111717919
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111518004
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700472

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide (CID 111699719) is 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCn1cnnc1CC.
What is the InChIKey of 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is QFZSAGCQBYMJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O/c1-3-16-24-23-14-26(16)12-9-22-18(20-4-2)21-8-6-11-25-10-5-7-15(13-25)17(19)27/h14-15H,3-13H2,1-2H3,(H2,19,27)(H2,20,21,22).
What are the key properties of 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 378.53 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111699719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).