N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

C27H28ClN3O — CID 58933167

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C27H28ClN3O/c1-17(2)22-11-8-12-23(18(3)4)25(22)29-24(19-9-6-5-7-10-19)27-30-26(31-32-27)20-13-15-21(28)16-14-20/h5-18,24,29H,1-4H3
InChIKeyVDRIOWFYMVMBGD-UHFFFAOYSA-N
MW445.99 g/mol
LogP7.84
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 58933167) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
PubChem CID58933167
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C27H28ClN3O/c1-17(2)22-11-8-12-23(18(3)4)25(22)29-24(19-9-6-5-7-10-19)27-30-26(31-32-27)20-13-15-21(28)16-14-20/h5-18,24,29H,1-4H3
InChIKeyVDRIOWFYMVMBGD-UHFFFAOYSA-N
XLogP7.84
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933136
6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine
CID 121264246
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
1-methyl-N-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-3-amine
CID 97075709
1-(2,4-dichlorophenyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 78819544
N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 92735234
3-chloro-N-[(4-chlorophenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050832
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933179
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanediol
CID 12569996
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63347248
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
5-(4-chlorophenyl)-3-[3-[(1S)-1-phenylethoxy]phenyl]-1,2,4-oxadiazole
CID 93328876

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (CID 58933167) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is VDRIOWFYMVMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O/c1-17(2)22-11-8-12-23(18(3)4)25(22)29-24(19-9-6-5-7-10-19)27-30-26(31-32-27)20-13-15-21(28)16-14-20/h5-18,24,29H,1-4H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 445.99 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 58933167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).