1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

C20H22ClN3O2 — CID 46987949

IUPAC1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
SMILESCCC(C)Oc1ccc(CNCc2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-3-14(2)25-18-10-9-15(11-17(18)21)12-22-13-19-23-24-20(26-19)16-7-5-4-6-8-16/h4-11,14,22H,3,12-13H2,1-2H3
InChIKeyZHQGQALBFJCFFS-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.86
Rot. Bonds8

About 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine (PubChem CID 46987949) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
PubChem CID46987949
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
SMILESCCC(C)Oc1ccc(CNCc2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-3-14(2)25-18-10-9-15(11-17(18)21)12-22-13-19-23-24-20(26-19)16-7-5-4-6-8-16/h4-11,14,22H,3,12-13H2,1-2H3
InChIKeyZHQGQALBFJCFFS-UHFFFAOYSA-N
XLogP4.86
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine with MolForge

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Related Compounds

1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286
1-(3-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60975667
1-(3-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60976880
1-(6-methyl-3-pyridinyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 62995674
2-(3-methylbutoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 62131084
2-(2,4-dichlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651658
2,2-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 115406813
2-(2,4-dichlorophenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 110318447
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine (CID 46987949) is 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine is CCC(C)Oc1ccc(CNCc2nnc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The InChIKey is ZHQGQALBFJCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-3-14(2)25-18-10-9-15(11-17(18)21)12-22-13-19-23-24-20(26-19)16-7-5-4-6-8-16/h4-11,14,22H,3,12-13H2,1-2H3.
What are the key properties of 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine has a molecular weight of 371.87 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 46987949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).