2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide

C23H28N2O3 — CID 174177458

IUPAC2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
SMILESCc1ccc(CCC2(C)C(=O)N(C(=O)NC(C)c3ccccc3)C2CO)cc1
InChIInChI=1S/C23H28N2O3/c1-16-9-11-18(12-10-16)13-14-23(3)20(15-26)25(21(23)27)22(28)24-17(2)19-7-5-4-6-8-19/h4-12,17,20,26H,13-15H2,1-3H3,(H,24,28)
InChIKeyRJFNQFNHGQCEMY-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.61
Rot. Bonds6

About 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide

2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide (PubChem CID 174177458) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
PubChem CID174177458
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
SMILESCc1ccc(CCC2(C)C(=O)N(C(=O)NC(C)c3ccccc3)C2CO)cc1
InChIInChI=1S/C23H28N2O3/c1-16-9-11-18(12-10-16)13-14-23(3)20(15-26)25(21(23)27)22(28)24-17(2)19-7-5-4-6-8-19/h4-12,17,20,26H,13-15H2,1-3H3,(H,24,28)
InChIKeyRJFNQFNHGQCEMY-UHFFFAOYSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118291974
2-[(4-methylphenyl)methylamino]-N-(1-phenylethyl)acetamide
CID 108997021
2-[methoxy-[(4-methoxyphenyl)methoxy]methyl]-3-[3-(4-methoxyphenyl)propyl]-3-methyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144899952
(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
CID 118299710
(5S)-2-oxo-5-phenyl-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 13293397
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 134007796
N-(1-phenylethyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 18125323
N-[1-(4-methylphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55577189
methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 68599351
(1R)-2,2-dibromo-1-methyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 7329878
2,2-dibromo-1-methyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 3109732
methyl (2S,3S)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 70323121

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide (CID 174177458) is 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide is Cc1ccc(CCC2(C)C(=O)N(C(=O)NC(C)c3ccccc3)C2CO)cc1.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The InChIKey is RJFNQFNHGQCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-9-11-18(12-10-16)13-14-23(3)20(15-26)25(21(23)27)22(28)24-17(2)19-7-5-4-6-8-19/h4-12,17,20,26H,13-15H2,1-3H3,(H,24,28).
What are the key properties of 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide is sourced from PubChem (CID 174177458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).