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

C22H27N5O — CID 34275196

IUPAC4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCc1noc([C@H](C)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-17(22-24-18(2)25-28-22)23-20-8-10-21(11-9-20)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17,23H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyVPXAZXCHBDZBKD-KRWDZBQOSA-N
MW377.49 g/mol
LogP3.87
Rot. Bonds6

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

4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 34275196) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID34275196
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCc1noc([C@H](C)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-17(22-24-18(2)25-28-22)23-20-8-10-21(11-9-20)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17,23H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyVPXAZXCHBDZBKD-KRWDZBQOSA-N
XLogP3.87
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.87
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

4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
2-[4-(4-benzylpiperazin-1-yl)anilino]-N-(2-methoxyphenyl)propanamide
CID 55382048
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
CID 112722051
3-methyl-5-[1-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 154747097
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11487559
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 35709469
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42315406
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 34275196) is 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is Cc1noc([C@H](C)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is VPXAZXCHBDZBKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17(22-24-18(2)25-28-22)23-20-8-10-21(11-9-20)27-14-12-26(13-15-27)16-19-6-4-3-5-7-19/h3-11,17,23H,12-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 377.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 34275196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).