N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline

C20H29N5O — CID 47062076

IUPACN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline
SMILESCCN1CCN(c2ccc(NC(C)c3nc(C4CC4)no3)c(C)c2)CC1
InChIInChI=1S/C20H29N5O/c1-4-24-9-11-25(12-10-24)17-7-8-18(14(2)13-17)21-15(3)20-22-19(23-26-20)16-5-6-16/h7-8,13,15-16,21H,4-6,9-12H2,1-3H3
InChIKeyJDFGFZVGOURRFR-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.57
Rot. Bonds6

About N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline

N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline (PubChem CID 47062076) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline.

Molecular Properties

Compound NameN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline
PubChem CID47062076
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline
SMILESCCN1CCN(c2ccc(NC(C)c3nc(C4CC4)no3)c(C)c2)CC1
InChIInChI=1S/C20H29N5O/c1-4-24-9-11-25(12-10-24)17-7-8-18(14(2)13-17)21-15(3)20-22-19(23-26-20)16-5-6-16/h7-8,13,15-16,21H,4-6,9-12H2,1-3H3
InChIKeyJDFGFZVGOURRFR-UHFFFAOYSA-N
XLogP3.57
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.57
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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Related Compounds

2-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-N-naphthalen-1-ylpropanamide
CID 55572493
4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]phenol
CID 47053030
3-cyclopropyl-5-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 47053059
4-[4-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]phenol
CID 94381252
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline
CID 71889758
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,5-dimethyl-1-phenylpyrazol-4-amine
CID 94599161
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30134614
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(2,6-dimethylmorpholin-4-yl)-3-fluoroaniline
CID 55913329
3-[3-[[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenyl]-1,3-oxazolidin-2-one
CID 94640750
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 78776043
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-ethylpyrazole-4-carboxamide
CID 125159643
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline?
The IUPAC name of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline (CID 47062076) is N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline.
What is the SMILES notation for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline?
The canonical SMILES for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline is CCN1CCN(c2ccc(NC(C)c3nc(C4CC4)no3)c(C)c2)CC1.
What is the InChIKey of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline?
The InChIKey is JDFGFZVGOURRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-24-9-11-25(12-10-24)17-7-8-18(14(2)13-17)21-15(3)20-22-19(23-26-20)16-5-6-16/h7-8,13,15-16,21H,4-6,9-12H2,1-3H3.
What are the key properties of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline?
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline has a molecular weight of 355.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-2-methylaniline is sourced from PubChem (CID 47062076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).