methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate

C16H24N2O2 — CID 177268771

IUPACmethyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(N2CCCC(N(C)C)C2)ccc1C
InChIInChI=1S/C16H24N2O2/c1-12-7-8-13(10-15(12)16(19)20-4)18-9-5-6-14(11-18)17(2)3/h7-8,10,14H,5-6,9,11H2,1-4H3
InChIKeyLBSWEXMHYBOIGG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.31
Rot. Bonds3

About methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate

methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate (PubChem CID 177268771) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate
PubChem CID177268771
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(N2CCCC(N(C)C)C2)ccc1C
InChIInChI=1S/C16H24N2O2/c1-12-7-8-13(10-15(12)16(19)20-4)18-9-5-6-14(11-18)17(2)3/h7-8,10,14H,5-6,9,11H2,1-4H3
InChIKeyLBSWEXMHYBOIGG-UHFFFAOYSA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 115490992
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
N,N-dimethyl-1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-amine
CID 63165115
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate
CID 164531264
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate (CID 177268771) is methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate is COC(=O)c1cc(N2CCCC(N(C)C)C2)ccc1C.
What is the InChIKey of methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate?
The InChIKey is LBSWEXMHYBOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-7-8-13(10-15(12)16(19)20-4)18-9-5-6-14(11-18)17(2)3/h7-8,10,14H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate?
methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate is sourced from PubChem (CID 177268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).