[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

C23H26N4O3 — CID 142573868

IUPAC[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
SMILES[H]/N=C/c1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4CCO4)CC3)cc2)cc1NC
InChIInChI=1S/C23H26N4O3/c1-25-20-14-18(6-7-19(20)15-24)16-2-4-17(5-3-16)22(28)26-9-11-27(12-10-26)23(29)21-8-13-30-21/h2-7,14-15,21,24-25H,8-13H2,1H3/b24-15+
InChIKeyMSDISTVXPRMNBR-BUVRLJJBSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds5

About [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone

[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (PubChem CID 142573868) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
PubChem CID142573868
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
SMILES[H]/N=C/c1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4CCO4)CC3)cc2)cc1NC
InChIInChI=1S/C23H26N4O3/c1-25-20-14-18(6-7-19(20)15-24)16-2-4-17(5-3-16)22(28)26-9-11-27(12-10-26)23(29)21-8-13-30-21/h2-7,14-15,21,24-25H,8-13H2,1H3/b24-15+
InChIKeyMSDISTVXPRMNBR-BUVRLJJBSA-N
XLogP2.47
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl 3-[4-[4-(oxetane-2-carbonyl)piperazine-1-carbonyl]phenyl]benzoate
CID 139377347
N-[3-[4-[4-(oxetane-2-carbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 118633871
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(3-chlorophenyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86272765
[4-[4-(2-methoxypyrimidin-5-yl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274684
[4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
CID 134274095
[4-[4-(5-chloro-3-pyridinyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274440
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 4878720
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?
The IUPAC name of [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone (CID 142573868) is [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone.
What is the SMILES notation for [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?
The canonical SMILES for [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is [H]/N=C/c1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4CCO4)CC3)cc2)cc1NC.
What is the InChIKey of [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?
The InChIKey is MSDISTVXPRMNBR-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-25-20-14-18(6-7-19(20)15-24)16-2-4-17(5-3-16)22(28)26-9-11-27(12-10-26)23(29)21-8-13-30-21/h2-7,14-15,21,24-25H,8-13H2,1H3/b24-15+.
What are the key properties of [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone?
[4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-methanimidoyl-3-(methylamino)phenyl]benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone is sourced from PubChem (CID 142573868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).