methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate

C15H22ClN3O2 — CID 107195880

IUPACmethyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H22ClN3O2/c1-15(2)9-19(6-5-18(15)3)13-11(14(20)21-4)7-10(17)8-12(13)16/h7-8H,5-6,9,17H2,1-4H3
InChIKeySXTOWANGWPSVCQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.24
Rot. Bonds2

About methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate

methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate (PubChem CID 107195880) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
PubChem CID107195880
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H22ClN3O2/c1-15(2)9-19(6-5-18(15)3)13-11(14(20)21-4)7-10(17)8-12(13)16/h7-8H,5-6,9,17H2,1-4H3
InChIKeySXTOWANGWPSVCQ-UHFFFAOYSA-N
XLogP2.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
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CID 107407278
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
5-amino-3-chloro-2-(2,2-dimethylmorpholin-4-yl)benzamide
CID 107194238
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55217146
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
CID 107196659

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate (CID 107195880) is methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate is COC(=O)c1cc(N)cc(Cl)c1N1CCN(C)C(C)(C)C1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate?
The InChIKey is SXTOWANGWPSVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2)9-19(6-5-18(15)3)13-11(14(20)21-4)7-10(17)8-12(13)16/h7-8H,5-6,9,17H2,1-4H3.
What are the key properties of methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate has a molecular weight of 311.81 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 107195880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).