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

C18H25ClN6O2 — CID 111554731

IUPACN-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H25ClN6O2/c1-18(2,3)24-14(26)11-22-17(20-4)21-10-9-15-23-16(25-27-15)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3,(H,24,26)(H2,20,21,22)
InChIKeyVFVCIHIZXKFHQI-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.01
Rot. Bonds6

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

N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111554731) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111554731
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC NameN-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H25ClN6O2/c1-18(2,3)24-14(26)11-22-17(20-4)21-10-9-15-23-16(25-27-15)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3,(H,24,26)(H2,20,21,22)
InChIKeyVFVCIHIZXKFHQI-UHFFFAOYSA-N
XLogP2.01
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.01
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

N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384743
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'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382988
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111554859
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111555037
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111554731) is N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is VFVCIHIZXKFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-18(2,3)24-14(26)11-22-17(20-4)21-10-9-15-23-16(25-27-15)12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3,(H,24,26)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 392.89 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111554731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).