N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide

C22H34N6O3 — CID 111384743

IUPACN-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C22H34N6O3/c1-22(2,3)27-18(29)15-25-21(23-4)24-14-8-6-7-9-19-26-20(28-31-19)16-10-12-17(30-5)13-11-16/h10-13H,6-9,14-15H2,1-5H3,(H,27,29)(H2,23,24,25)
InChIKeyKNHRVNQMKWZVDJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.54
Rot. Bonds10

About N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111384743) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111384743
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC NameN-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C22H34N6O3/c1-22(2,3)27-18(29)15-25-21(23-4)24-14-8-6-7-9-19-26-20(28-31-19)16-10-12-17(30-5)13-11-16/h10-13H,6-9,14-15H2,1-5H3,(H,27,29)(H2,23,24,25)
InChIKeyKNHRVNQMKWZVDJ-UHFFFAOYSA-N
XLogP2.54
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.54
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

N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384742
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522547
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
N-[2-(tert-butylamino)-2-oxoethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 39638742
N-(4-acetamidobutyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110609812
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382988
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8964257
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 60837895

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111384743) is N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is KNHRVNQMKWZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-22(2,3)27-18(29)15-25-21(23-4)24-14-8-6-7-9-19-26-20(28-31-19)16-10-12-17(30-5)13-11-16/h10-13H,6-9,14-15H2,1-5H3,(H,27,29)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 430.55 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).