N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide

C22H27N3O3 — CID 54651245

IUPACN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O)C(C)=O
InChIInChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyAHPRIPWQPCWYIR-FKBYEOEOSA-N
MW381.48 g/mol
LogP2.29
Rot. Bonds6

About N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide

N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide (PubChem CID 54651245) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide
PubChem CID54651245
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O)C(C)=O
InChIInChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyAHPRIPWQPCWYIR-FKBYEOEOSA-N
XLogP2.29
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The IUPAC name of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide (CID 54651245) is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide is CCN(C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O)C(C)=O.
What is the InChIKey of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The InChIKey is AHPRIPWQPCWYIR-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide?
N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide has a molecular weight of 381.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 54651245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).