tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate

C18H27N3O3 — CID 69161819

IUPACtert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
SMILESCN1CCN(c2cccc(C(=O)NCC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-16(22)13-19-17(23)14-6-5-7-15(12-14)21-10-8-20(4)9-11-21/h5-7,12H,8-11,13H2,1-4H3,(H,19,23)
InChIKeyZCQBYRDBNJHTEF-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate

tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate (PubChem CID 69161819) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
PubChem CID69161819
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
SMILESCN1CCN(c2cccc(C(=O)NCC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-16(22)13-19-17(23)14-6-5-7-15(12-14)21-10-8-20(4)9-11-21/h5-7,12H,8-11,13H2,1-4H3,(H,19,23)
InChIKeyZCQBYRDBNJHTEF-UHFFFAOYSA-N
XLogP1.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate
CID 34249305
tert-butyl N-[2-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095782
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788437
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
CID 66869311
methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
CID 163265357
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 71260532
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate (CID 69161819) is tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate is CN1CCN(c2cccc(C(=O)NCC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate?
The InChIKey is ZCQBYRDBNJHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-16(22)13-19-17(23)14-6-5-7-15(12-14)21-10-8-20(4)9-11-21/h5-7,12H,8-11,13H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate?
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate has a molecular weight of 333.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate is sourced from PubChem (CID 69161819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).