[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone

C20H23NO — CID 139219312

IUPAC[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO/c1-14-5-7-16(8-6-14)19(22)21-13-18(21)15-9-11-17(12-10-15)20(2,3)4/h5-12,18H,13H2,1-4H3
InChIKeyDXNNGVDPQNKEJJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.49
Rot. Bonds2

About [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone

[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone (PubChem CID 139219312) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone
PubChem CID139219312
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO/c1-14-5-7-16(8-6-14)19(22)21-13-18(21)15-9-11-17(12-10-15)20(2,3)4/h5-12,18H,13H2,1-4H3
InChIKeyDXNNGVDPQNKEJJ-UHFFFAOYSA-N
XLogP4.49
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160451
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
1-[2,3-bis(4-methylphenyl)cyclopropyl]-4-tert-butylbenzene
CID 123709825
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
(3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-(4-methylphenyl)methanone
CID 121451720
1-tert-butyl-4-methylbenzene
CID 163486601
[2-(4-tert-butylphenyl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 4058369
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone (CID 139219312) is [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is DXNNGVDPQNKEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-14-5-7-16(8-6-14)19(22)21-13-18(21)15-9-11-17(12-10-15)20(2,3)4/h5-12,18H,13H2,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone?
[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 293.41 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139219312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).