N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide

C18H35N7O — CID 111518447

IUPACN-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCCC/N=C(/NCCn1cnnc1CC)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C18H35N7O/c1-7-9-10-19-17(24(6)13-16(26)22-18(3,4)5)20-11-12-25-14-21-23-15(25)8-2/h14H,7-13H2,1-6H3,(H,19,20)(H,22,26)
InChIKeyXWTHZZRZBHIQIM-UHFFFAOYSA-N
MW365.53 g/mol
LogP1.43
Rot. Bonds9

About N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111518447) has the molecular formula C18H35N7O and a molecular weight of 365.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111518447
Molecular FormulaC18H35N7O
Molecular Weight365.53 g/mol
Exact Mass365.29
IUPAC NameN-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCCC/N=C(/NCCn1cnnc1CC)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C18H35N7O/c1-7-9-10-19-17(24(6)13-16(26)22-18(3,4)5)20-11-12-25-14-21-23-15(25)8-2/h14H,7-13H2,1-6H3,(H,19,20)(H,22,26)
InChIKeyXWTHZZRZBHIQIM-UHFFFAOYSA-N
XLogP1.43
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
2-[[(tert-butylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547266
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111514677
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111518241
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514780

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide (CID 111518447) is N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide is CCCC/N=C(/NCCn1cnnc1CC)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is XWTHZZRZBHIQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O/c1-7-9-10-19-17(24(6)13-16(26)22-18(3,4)5)20-11-12-25-14-21-23-15(25)8-2/h14H,7-13H2,1-6H3,(H,19,20)(H,22,26).
What are the key properties of N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 365.53 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111518447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).