1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

C23H28N2O4 — CID 110495402

IUPAC1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOc1cccc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c1
InChIInChI=1S/C23H28N2O4/c1-3-29-21-9-5-7-19(15-21)22(26)24(2)16-17-6-4-8-20(14-17)25-12-10-18(11-13-25)23(27)28/h4-9,14-15,18H,3,10-13,16H2,1-2H3,(H,27,28)
InChIKeyZCWGWFUUPXXLPU-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.66
Rot. Bonds7

About 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495402) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495402
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOc1cccc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c1
InChIInChI=1S/C23H28N2O4/c1-3-29-21-9-5-7-19(15-21)22(26)24(2)16-17-6-4-8-20(14-17)25-12-10-18(11-13-25)23(27)28/h4-9,14-15,18H,3,10-13,16H2,1-2H3,(H,27,28)
InChIKeyZCWGWFUUPXXLPU-UHFFFAOYSA-N
XLogP3.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
3-ethoxy-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 136524772
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
3-ethoxy-N-methyl-N-prop-2-enylbenzamide
CID 123374812

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495402) is 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is CCOc1cccc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c1.
What is the InChIKey of 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is ZCWGWFUUPXXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-29-21-9-5-7-19(15-21)22(26)24(2)16-17-6-4-8-20(14-17)25-12-10-18(11-13-25)23(27)28/h4-9,14-15,18H,3,10-13,16H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).