3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile

C16H20N4O2 — CID 47077641

IUPAC3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1NCc1nc(C(C)C)no1
InChIInChI=1S/C16H20N4O2/c1-10(2)16-19-15(22-20-16)9-18-13-7-12(8-17)5-6-14(13)21-11(3)4/h5-7,10-11,18H,9H2,1-4H3
InChIKeyWTBXLHKEVUKZHL-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.46
Rot. Bonds6

About 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile

3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile (PubChem CID 47077641) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
PubChem CID47077641
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1NCc1nc(C(C)C)no1
InChIInChI=1S/C16H20N4O2/c1-10(2)16-19-15(22-20-16)9-18-13-7-12(8-17)5-6-14(13)21-11(3)4/h5-7,10-11,18H,9H2,1-4H3
InChIKeyWTBXLHKEVUKZHL-UHFFFAOYSA-N
XLogP3.46
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(difluoromethoxy)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 56801126
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methoxy-2-propan-2-yloxyaniline
CID 56782559
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-4-ethoxybenzonitrile
CID 47077740
4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
CID 154848463
2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
CID 156562048
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 134018323
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 51107150
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60569804
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile (CID 47077641) is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)cc1NCc1nc(C(C)C)no1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile?
The InChIKey is WTBXLHKEVUKZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10(2)16-19-15(22-20-16)9-18-13-7-12(8-17)5-6-14(13)21-11(3)4/h5-7,10-11,18H,9H2,1-4H3.
What are the key properties of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile?
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 47077641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).