1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid

C20H30N2O3 — CID 122113197

IUPAC1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCCCN(CC)Cc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C20H30N2O3/c1-4-12-21(5-2)13-16-7-10-17(11-8-16)19(23)22-14-18(20(24)25)9-6-15(22)3/h7-8,10-11,15,18H,4-6,9,12-14H2,1-3H3,(H,24,25)
InChIKeyAXGYDJOFXXHPCV-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid

1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113197) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113197
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCCCN(CC)Cc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C20H30N2O3/c1-4-12-21(5-2)13-16-7-10-17(11-8-16)19(23)22-14-18(20(24)25)9-6-15(22)3/h7-8,10-11,15,18H,4-6,9,12-14H2,1-3H3,(H,24,25)
InChIKeyAXGYDJOFXXHPCV-UHFFFAOYSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113497
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
6-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperidine-3-carboxylic acid
CID 122114222
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
1-[4-(chloromethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 60948058
1-(3-ethylthiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083600
1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113089
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
CID 120741734
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(2-methylaziridin-1-yl)-(4-propylphenyl)methanone
CID 22282369
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid (CID 122113197) is 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid is CCCN(CC)Cc1ccc(C(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is AXGYDJOFXXHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-12-21(5-2)13-16-7-10-17(11-8-16)19(23)22-14-18(20(24)25)9-6-15(22)3/h7-8,10-11,15,18H,4-6,9,12-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid?
1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).