methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate

C16H25N3O2 — CID 82778063

IUPACmethyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)19-9-7-18(8-10-19)14-11-12(15(20)21-4)5-6-13(14)17/h5-6,11H,7-10,17H2,1-4H3
InChIKeyCDDHAIZUMVWBLQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.98
Rot. Bonds2

About methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate

methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate (PubChem CID 82778063) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
PubChem CID82778063
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Namemethyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)19-9-7-18(8-10-19)14-11-12(15(20)21-4)5-6-13(14)17/h5-6,11H,7-10,17H2,1-4H3
InChIKeyCDDHAIZUMVWBLQ-UHFFFAOYSA-N
XLogP1.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.98
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

methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
2-(4-tert-butylpiperazin-1-yl)-4-methylaniline
CID 69043764
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate (CID 82778063) is methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N)c(N2CCN(C(C)(C)C)CC2)c1.
What is the InChIKey of methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate?
The InChIKey is CDDHAIZUMVWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)19-9-7-18(8-10-19)14-11-12(15(20)21-4)5-6-13(14)17/h5-6,11H,7-10,17H2,1-4H3.
What are the key properties of methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate?
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate is sourced from PubChem (CID 82778063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).