N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine

C24H29N3O3 — CID 55865766

IUPACN-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-c2noc(CN(Cc3ccccc3)C3CCCCC3)n2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-28-21-14-13-19(15-22(21)29-2)24-25-23(30-26-24)17-27(20-11-7-4-8-12-20)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3
InChIKeyLHBZTDXUMSGRHY-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.09
Rot. Bonds8

About N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine

N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine (PubChem CID 55865766) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
PubChem CID55865766
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-c2noc(CN(Cc3ccccc3)C3CCCCC3)n2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-28-21-14-13-19(15-22(21)29-2)24-25-23(30-26-24)17-27(20-11-7-4-8-12-20)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3
InChIKeyLHBZTDXUMSGRHY-UHFFFAOYSA-N
XLogP5.09
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylurea
CID 17275257
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 46129149
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide
CID 6494663
1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 8895983
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 46129136
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylbenzamide
CID 6494950
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
N-cyclopentyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154753
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 45268094

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine?
The IUPAC name of N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine (CID 55865766) is N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine?
The canonical SMILES for N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine is COc1ccc(-c2noc(CN(Cc3ccccc3)C3CCCCC3)n2)cc1OC.
What is the InChIKey of N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine?
The InChIKey is LHBZTDXUMSGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-28-21-14-13-19(15-22(21)29-2)24-25-23(30-26-24)17-27(20-11-7-4-8-12-20)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine?
N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine has a molecular weight of 407.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine is sourced from PubChem (CID 55865766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).