tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate

C18H29N3O2 — CID 118429370

IUPACtert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
SMILESCC1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(N)c1
InChIInChI=1S/C18H29N3O2/c1-14-11-20(13-17(22)23-18(2,3)4)8-9-21(14)12-15-6-5-7-16(19)10-15/h5-7,10,14H,8-9,11-13,19H2,1-4H3
InChIKeyVRMDOTBABJYGDB-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate

tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate (PubChem CID 118429370) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
PubChem CID118429370
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
SMILESCC1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(N)c1
InChIInChI=1S/C18H29N3O2/c1-14-11-20(13-17(22)23-18(2,3)4)8-9-21(14)12-15-6-5-7-16(19)10-15/h5-7,10,14H,8-9,11-13,19H2,1-4H3
InChIKeyVRMDOTBABJYGDB-UHFFFAOYSA-N
XLogP2.12
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium
CID 123201295
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 154447183
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide
CID 131226911
tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
CID 118429293
3-[3-(4-ethyl-3-methylpiperazin-1-yl)propyl]aniline
CID 115342123
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate (CID 118429370) is tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate is CC1CN(CC(=O)OC(C)(C)C)CCN1Cc1cccc(N)c1.
What is the InChIKey of tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate?
The InChIKey is VRMDOTBABJYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-11-20(13-17(22)23-18(2,3)4)8-9-21(14)12-15-6-5-7-16(19)10-15/h5-7,10,14H,8-9,11-13,19H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate?
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate has a molecular weight of 319.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 118429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).