ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate

C28H40N2O3 — CID 178079940

IUPACethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
SMILESCC.COC(=O)C[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N2O3.C2H6/c1-26(2,3)18-23(29)27-15-16-28(22(19-27)17-24(30)31-4)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5-14,22,25H,15-19H2,1-4H3;1-2H3/t22-;/m1./s1
InChIKeyNOYAFUWTLDFBKP-VZYDHVRKSA-N
MW452.64 g/mol
LogP5.31
Rot. Bonds6

About ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate

ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate (PubChem CID 178079940) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
PubChem CID178079940
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Nameethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
SMILESCC.COC(=O)C[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N2O3.C2H6/c1-26(2,3)18-23(29)27-15-16-28(22(19-27)17-24(30)31-4)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5-14,22,25H,15-19H2,1-4H3;1-2H3/t22-;/m1./s1
InChIKeyNOYAFUWTLDFBKP-VZYDHVRKSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
2-[1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 178079924
2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
CID 70522769
7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524192
ethyl 2-[(2R)-1-[(3-chlorophenyl)-phenylmethyl]-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079765
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
CID 178079830
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
CID 178079860
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate?
The IUPAC name of ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate (CID 178079940) is ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate?
The canonical SMILES for ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate is CC.COC(=O)C[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate?
The InChIKey is NOYAFUWTLDFBKP-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H34N2O3.C2H6/c1-26(2,3)18-23(29)27-15-16-28(22(19-27)17-24(30)31-4)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5-14,22,25H,15-19H2,1-4H3;1-2H3/t22-;/m1./s1.
What are the key properties of ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate?
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate has a molecular weight of 452.64 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 178079940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).