(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide

C17H25N3O3 — CID 125018124

IUPAC(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(2)19-9-10-20(15(11-19)17(22)18-3)16(21)12-23-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyXMIIHHYMZGMWOM-HNNXBMFYSA-N
MW319.40 g/mol
LogP0.73
Rot. Bonds5

About (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide

(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide (PubChem CID 125018124) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide
PubChem CID125018124
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-13(2)19-9-10-20(15(11-19)17(22)18-3)16(21)12-23-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyXMIIHHYMZGMWOM-HNNXBMFYSA-N
XLogP0.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-N-methyl-4-propan-2-ylpiperazine-2-carboxamide
CID 95827904
N-methyl-4-propan-2-yl-1-(pyridine-4-carbonyl)piperazine-2-carboxamide
CID 110086083
(2S)-1-(3-phenylpropanoyl)-4-propan-2-ylpiperazine-2-carboxamide
CID 124951183
1-(2,4-dimethylpiperazin-1-yl)-2-phenoxyethanone
CID 110707763
1-[2-(4-aminophenoxy)acetyl]-N-methylpiperidine-2-carboxamide
CID 61106759
(2R)-4-(2-phenoxyacetyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 124999111
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
2-phenoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 16895414
(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
CID 118738129
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide (CID 125018124) is (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1.
What is the InChIKey of (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide?
The InChIKey is XMIIHHYMZGMWOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)19-9-10-20(15(11-19)17(22)18-3)16(21)12-23-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide?
(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 125018124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).