[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone

C23H28N2O2 — CID 89317961

IUPAC[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESC=CC[C@@]1(C)CN(C(=O)c2ccc(OC)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-4-14-23(2)18-24(22(26)20-10-12-21(27-3)13-11-20)15-16-25(23)17-19-8-6-5-7-9-19/h4-13H,1,14-18H2,2-3H3/t23-/m0/s1
InChIKeyAKUGKSLYBPTYSK-QHCPKHFHSA-N
MW364.49 g/mol
LogP3.99
Rot. Bonds6

About [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone

[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 89317961) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID89317961
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESC=CC[C@@]1(C)CN(C(=O)c2ccc(OC)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-4-14-23(2)18-24(22(26)20-10-12-21(27-3)13-11-20)15-16-25(23)17-19-8-6-5-7-9-19/h4-13H,1,14-18H2,2-3H3/t23-/m0/s1
InChIKeyAKUGKSLYBPTYSK-QHCPKHFHSA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-2-methyl-2-prop-2-enylaziridine
CID 101369761
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]-phenylmethanone
CID 89369712
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
6-(2-chloroprop-2-enyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 154944616
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23935697

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone (CID 89317961) is [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone is C=CC[C@@]1(C)CN(C(=O)c2ccc(OC)cc2)CCN1Cc1ccccc1.
What is the InChIKey of [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is AKUGKSLYBPTYSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-14-23(2)18-24(22(26)20-10-12-21(27-3)13-11-20)15-16-25(23)17-19-8-6-5-7-9-19/h4-13H,1,14-18H2,2-3H3/t23-/m0/s1.
What are the key properties of [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 89317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).