4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one

C27H28N2O4 — CID 110250535

IUPAC4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCOCCOc1ccc(C(=O)N2CCNC(=O)C2Cc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-16-17-33-24-12-10-22(11-13-24)27(31)29-15-14-28-26(30)25(29)19-20-6-5-9-23(18-20)21-7-3-2-4-8-21/h2-13,18,25H,14-17,19H2,1H3,(H,28,30)
InChIKeyOARNGKAHVZYRAQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.56
Rot. Bonds8

About 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one

4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one (PubChem CID 110250535) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
PubChem CID110250535
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCOCCOc1ccc(C(=O)N2CCNC(=O)C2Cc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-16-17-33-24-12-10-22(11-13-24)27(31)29-15-14-28-26(30)25(29)19-20-6-5-9-23(18-20)21-7-3-2-4-8-21/h2-13,18,25H,14-17,19H2,1H3,(H,28,30)
InChIKeyOARNGKAHVZYRAQ-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-oxo-2-[(3-phenylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 110088305
(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046
propan-2-yl 2-[3-oxo-1-[4-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4952790
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
(3R)-3-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-2-one
CID 39814953
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one (CID 110250535) is 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one is COCCOc1ccc(C(=O)N2CCNC(=O)C2Cc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is OARNGKAHVZYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-16-17-33-24-12-10-22(11-13-24)27(31)29-15-14-28-26(30)25(29)19-20-6-5-9-23(18-20)21-7-3-2-4-8-21/h2-13,18,25H,14-17,19H2,1H3,(H,28,30).
What are the key properties of 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one?
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 444.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).