N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide

C22H28N2O2 — CID 54651374

IUPACN-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHKQKKWWMRZRAPL-FKBYEOEOSA-N
MW352.48 g/mol
LogP3.03
Rot. Bonds6

About N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide

N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 54651374) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide
PubChem CID54651374
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHKQKKWWMRZRAPL-FKBYEOEOSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide (CID 54651374) is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide is CC(=O)N(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is HKQKKWWMRZRAPL-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide?
N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 352.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 54651374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).