[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone

C21H26N2O — CID 129268177

IUPAC[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone
SMILESCCc1ccc(N2C[C@@H](C)N(C(=O)c3ccccc3)[C@@H](C)C2)cc1
InChIInChI=1S/C21H26N2O/c1-4-18-10-12-20(13-11-18)22-14-16(2)23(17(3)15-22)21(24)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17+
InChIKeyVJBHSKCRTDZQRB-CALCHBBNSA-N
MW322.45 g/mol
LogP3.99
Rot. Bonds3

About [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone

[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone (PubChem CID 129268177) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone
PubChem CID129268177
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone
SMILESCCc1ccc(N2C[C@@H](C)N(C(=O)c3ccccc3)[C@@H](C)C2)cc1
InChIInChI=1S/C21H26N2O/c1-4-18-10-12-20(13-11-18)22-14-16(2)23(17(3)15-22)21(24)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17+
InChIKeyVJBHSKCRTDZQRB-CALCHBBNSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-(4-sulfanylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 126518368
[(2S,6R)-4-(4-tert-butylphenyl)-2,6-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 129268299
(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine
CID 59545269
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
2-[(2R,6R)-4-acetyl-1-benzoyl-6-methylpiperazin-2-yl]acetic acid
CID 176721345
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
ethane;1-ethyl-2,6-dimethyl-4-phenylpiperazine
CID 144929844
(4-ethylphenyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112765959
[4-(aminomethyl)phenyl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 119345177
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
(3R)-1-(4-ethylphenyl)-3-methyl-4-methylidenepyrrolidine
CID 146163599

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone (CID 129268177) is [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone is CCc1ccc(N2C[C@@H](C)N(C(=O)c3ccccc3)[C@@H](C)C2)cc1.
What is the InChIKey of [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone?
The InChIKey is VJBHSKCRTDZQRB-CALCHBBNSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-18-10-12-20(13-11-18)22-14-16(2)23(17(3)15-22)21(24)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17+.
What are the key properties of [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone?
[(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone has a molecular weight of 322.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-4-(4-ethylphenyl)-2,6-dimethylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 129268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).