(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

C21H32N4O2 — CID 92987474

IUPAC(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)[C@H](C)N2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C21H32N4O2/c1-4-9-22-10-12-25(13-11-22)21(26)18(2)23-14-16-24(17-15-23)19-7-5-6-8-20(19)27-3/h4-8,18H,1,9-17H2,2-3H3/t18-/m0/s1
InChIKeyRYQXBRDPKCWLTB-SFHVURJKSA-N
MW372.51 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one

(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (PubChem CID 92987474) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
PubChem CID92987474
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
SMILESC=CCN1CCN(C(=O)[C@H](C)N2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C21H32N4O2/c1-4-9-22-10-12-25(13-11-22)21(26)18(2)23-14-16-24(17-15-23)19-7-5-6-8-20(19)27-3/h4-8,18H,1,9-17H2,2-3H3/t18-/m0/s1
InChIKeyRYQXBRDPKCWLTB-SFHVURJKSA-N
XLogP1.54
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 17392933
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 47016293
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
1-carbazol-9-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 17122032
(2R)-1-(4-ethylpiperazin-1-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 8528679
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
3-amino-2-methoxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 106111168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one (CID 92987474) is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is C=CCN1CCN(C(=O)[C@H](C)N2CCN(c3ccccc3OC)CC2)CC1.
What is the InChIKey of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
The InChIKey is RYQXBRDPKCWLTB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-4-9-22-10-12-25(13-11-22)21(26)18(2)23-14-16-24(17-15-23)19-7-5-6-8-20(19)27-3/h4-8,18H,1,9-17H2,2-3H3/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one?
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one has a molecular weight of 372.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 92987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).