methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate

C16H25N3O2 — CID 114516560

IUPACmethyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCC1CCN(C)CC1
InChIInChI=1S/C16H25N3O2/c1-19-9-6-12(7-10-19)5-8-18-15-4-3-13(17)11-14(15)16(20)21-2/h3-4,11-12,18H,5-10,17H2,1-2H3
InChIKeyJFJOOWOIPBAJER-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.20
Rot. Bonds5

About methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate

methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate (PubChem CID 114516560) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
PubChem CID114516560
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Namemethyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCC1CCN(C)CC1
InChIInChI=1S/C16H25N3O2/c1-19-9-6-12(7-10-19)5-8-18-15-4-3-13(17)11-14(15)16(20)21-2/h3-4,11-12,18H,5-10,17H2,1-2H3
InChIKeyJFJOOWOIPBAJER-UHFFFAOYSA-N
XLogP2.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
CID 106326870
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
2,4-diamino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514867
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate (CID 114516560) is methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate is COC(=O)c1cc(N)ccc1NCCC1CCN(C)CC1.
What is the InChIKey of methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate?
The InChIKey is JFJOOWOIPBAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-19-9-6-12(7-10-19)5-8-18-15-4-3-13(17)11-14(15)16(20)21-2/h3-4,11-12,18H,5-10,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate?
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate has a molecular weight of 291.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate is sourced from PubChem (CID 114516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).