(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone

C27H29NO — CID 602216

IUPAC(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone
SMILESCC1(C(=O)c2ccc(-c3ccccc3)cc2)CN(C(C)(C)C)C1c1ccccc1
InChIInChI=1S/C27H29NO/c1-26(2,3)28-19-27(4,24(28)22-13-9-6-10-14-22)25(29)23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-18,24H,19H2,1-4H3
InChIKeyYISUHHUFDBUESP-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.40
Rot. Bonds4

About (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone

(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone (PubChem CID 602216) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone
PubChem CID602216
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone
SMILESCC1(C(=O)c2ccc(-c3ccccc3)cc2)CN(C(C)(C)C)C1c1ccccc1
InChIInChI=1S/C27H29NO/c1-26(2,3)28-19-27(4,24(28)22-13-9-6-10-14-22)25(29)23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-18,24H,19H2,1-4H3
InChIKeyYISUHHUFDBUESP-UHFFFAOYSA-N
XLogP6.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone?
The IUPAC name of (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone (CID 602216) is (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone.
What is the SMILES notation for (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone?
The canonical SMILES for (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone is CC1(C(=O)c2ccc(-c3ccccc3)cc2)CN(C(C)(C)C)C1c1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone?
The InChIKey is YISUHHUFDBUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO/c1-26(2,3)28-19-27(4,24(28)22-13-9-6-10-14-22)25(29)23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-18,24H,19H2,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone?
(1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone has a molecular weight of 383.54 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-2-phenylazetidin-3-yl)-(4-phenylphenyl)methanone is sourced from PubChem (CID 602216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).