methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate

C20H29N3O4 — CID 138647166

IUPACmethyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cccc(CNC(=O)C(C)(C)C)c2)CC1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)19(26)21-13-15-6-5-7-16(12-15)18(25)23-10-8-22(9-11-23)14-17(24)27-4/h5-7,12H,8-11,13-14H2,1-4H3,(H,21,26)
InChIKeyMMOKIZUIKGJULA-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.28
Rot. Bonds5

About methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate

methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate (PubChem CID 138647166) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
PubChem CID138647166
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cccc(CNC(=O)C(C)(C)C)c2)CC1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)19(26)21-13-15-6-5-7-16(12-15)18(25)23-10-8-22(9-11-23)14-17(24)27-4/h5-7,12H,8-11,13-14H2,1-4H3,(H,21,26)
InChIKeyMMOKIZUIKGJULA-UHFFFAOYSA-N
XLogP1.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide;2,2-dimethyl-N-[[3-(morpholine-4-carbonyl)phenyl]methyl]propanamide;2,2-dimethyl-N-[[3-(piperazine-1-carbonyl)phenyl]methyl]propanamide;2,2-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]propanamide;2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetic acid;2,2-dimethyl-N-[[3-(4-propylpiperazine-1-carbonyl)phenyl]methyl]propanamide;2,2-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide;2,2-dimethyl-N-[[3-(thiomorpholine-4-carbonyl)phenyl]methyl]propanamide;N-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide;methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
CID 167678218
2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate
CID 145404679
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 35228408
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
CID 107074672
methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
CID 60953023
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
3-[(2,2-dimethylpropanoylamino)methyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 138647753
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate (CID 138647166) is methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2cccc(CNC(=O)C(C)(C)C)c2)CC1.
What is the InChIKey of methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate?
The InChIKey is MMOKIZUIKGJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)19(26)21-13-15-6-5-7-16(12-15)18(25)23-10-8-22(9-11-23)14-17(24)27-4/h5-7,12H,8-11,13-14H2,1-4H3,(H,21,26).
What are the key properties of methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate?
methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate has a molecular weight of 375.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 138647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).