(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide

C30H34N4O3 — CID 53326855

IUPAC(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H34N4O3/c1-22(24-11-7-4-8-12-24)31-30(36)34-28(35)27(21-23-9-5-3-6-10-23)29(34)37-26-15-13-25(14-16-26)33-19-17-32(2)18-20-33/h3-16,22,27,29H,17-21H2,1-2H3,(H,31,36)/t22-,27-,29-/m1/s1
InChIKeyVJHJFXLNIQUNTR-SGNYCRIWSA-N
MW498.63 g/mol
LogP4.32
Rot. Bonds7

About (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide

(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide (PubChem CID 53326855) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
PubChem CID53326855
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H34N4O3/c1-22(24-11-7-4-8-12-24)31-30(36)34-28(35)27(21-23-9-5-3-6-10-23)29(34)37-26-15-13-25(14-16-26)33-19-17-32(2)18-20-33/h3-16,22,27,29H,17-21H2,1-2H3,(H,31,36)/t22-,27-,29-/m1/s1
InChIKeyVJHJFXLNIQUNTR-SGNYCRIWSA-N
XLogP4.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 70202839
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
(2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40940116
methyl (2S,3S)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 70323121
4-(4-acetamidophenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113107336
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 40792883
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 42269040
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
1-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75462150

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide?
The IUPAC name of (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide (CID 53326855) is (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide?
The canonical SMILES for (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide is C[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide?
The InChIKey is VJHJFXLNIQUNTR-SGNYCRIWSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-22(24-11-7-4-8-12-24)31-30(36)34-28(35)27(21-23-9-5-3-6-10-23)29(34)37-26-15-13-25(14-16-26)33-19-17-32(2)18-20-33/h3-16,22,27,29H,17-21H2,1-2H3,(H,31,36)/t22-,27-,29-/m1/s1.
What are the key properties of (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide?
(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide is sourced from PubChem (CID 53326855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).