(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate

C22H22N2O3 — CID 143267121

IUPAC(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate
SMILESCC1(OC(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C=C1
InChIInChI=1S/C22H22N2O3/c1-22(11-12-22)27-21(26)24-15-13-23(14-16-24)20(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3
InChIKeyGGHPVXLTIHPTKT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.58
Rot. Bonds3

About (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate

(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate (PubChem CID 143267121) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate
PubChem CID143267121
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate
SMILESCC1(OC(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C=C1
InChIInChI=1S/C22H22N2O3/c1-22(11-12-22)27-21(26)24-15-13-23(14-16-24)20(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3
InChIKeyGGHPVXLTIHPTKT-UHFFFAOYSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.58
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

prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 796451
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632

Frequently Asked Questions

What is the IUPAC name of (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate (CID 143267121) is (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate is CC1(OC(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C=C1.
What is the InChIKey of (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate?
The InChIKey is GGHPVXLTIHPTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(11-12-22)27-21(26)24-15-13-23(14-16-24)20(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3.
What are the key properties of (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate?
(1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcycloprop-2-en-1-yl) 4-(4-phenylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 143267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).