methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate

C16H22N2O3 — CID 60579417

IUPACmethyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-17(2)14-8-10-18(11-9-14)15(19)12-4-6-13(7-5-12)16(20)21-3/h4-7,14H,8-11H2,1-3H3
InChIKeyBHCAGUNMLXQLSA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.64
Rot. Bonds3

About methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate

methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate (PubChem CID 60579417) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
PubChem CID60579417
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-17(2)14-8-10-18(11-9-14)15(19)12-4-6-13(7-5-12)16(20)21-3/h4-7,14H,8-11H2,1-3H3
InChIKeyBHCAGUNMLXQLSA-UHFFFAOYSA-N
XLogP1.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]benzoate
CID 55599328
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
N-[4-[4-(dimethylamino)azepane-1-carbonyl]phenyl]acetamide
CID 136536271
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008
cis-(1S,2R)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023007
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 90539808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate (CID 60579417) is methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(N(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate?
The InChIKey is BHCAGUNMLXQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17(2)14-8-10-18(11-9-14)15(19)12-4-6-13(7-5-12)16(20)21-3/h4-7,14H,8-11H2,1-3H3.
What are the key properties of methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate?
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 60579417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).