1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid

C19H28N2O4 — CID 119907001

IUPAC1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCCCCOc1cccc(CNC(=O)CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-2-3-11-25-17-6-4-5-15(12-17)13-20-18(22)14-21-9-7-16(8-10-21)19(23)24/h4-6,12,16H,2-3,7-11,13-14H2,1H3,(H,20,22)(H,23,24)
InChIKeyRFYDLIYVWWQNNY-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.28
Rot. Bonds9

About 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 119907001) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID119907001
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCCCCOc1cccc(CNC(=O)CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-2-3-11-25-17-6-4-5-15(12-17)13-20-18(22)14-21-9-7-16(8-10-21)19(23)24/h4-6,12,16H,2-3,7-11,13-14H2,1H3,(H,20,22)(H,23,24)
InChIKeyRFYDLIYVWWQNNY-UHFFFAOYSA-N
XLogP2.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 78899307
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
N-[(3-butoxyphenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55749602
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
2-(4-aminopiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119907160

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid (CID 119907001) is 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid is CCCCOc1cccc(CNC(=O)CN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is RFYDLIYVWWQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-2-3-11-25-17-6-4-5-15(12-17)13-20-18(22)14-21-9-7-16(8-10-21)19(23)24/h4-6,12,16H,2-3,7-11,13-14H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).