4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C20H31N5O — CID 47027549

IUPAC4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCN1CCN(c2ccc(NC(C)c3nc(C(C)C)no3)c(C)c2)CC1
InChIInChI=1S/C20H31N5O/c1-6-24-9-11-25(12-10-24)17-7-8-18(15(4)13-17)21-16(5)20-22-19(14(2)3)23-26-20/h7-8,13-14,16,21H,6,9-12H2,1-5H3
InChIKeyNIVRIXGJLYLONO-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.82
Rot. Bonds6

About 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 47027549) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID47027549
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCN1CCN(c2ccc(NC(C)c3nc(C(C)C)no3)c(C)c2)CC1
InChIInChI=1S/C20H31N5O/c1-6-24-9-11-25(12-10-24)17-7-8-18(15(4)13-17)21-16(5)20-22-19(14(2)3)23-26-20/h7-8,13-14,16,21H,6,9-12H2,1-5H3
InChIKeyNIVRIXGJLYLONO-UHFFFAOYSA-N
XLogP3.82
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 47027549) is 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CCN1CCN(c2ccc(NC(C)c3nc(C(C)C)no3)c(C)c2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is NIVRIXGJLYLONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-6-24-9-11-25(12-10-24)17-7-8-18(15(4)13-17)21-16(5)20-22-19(14(2)3)23-26-20/h7-8,13-14,16,21H,6,9-12H2,1-5H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 357.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 47027549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).