2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid

C22H35NO4 — CID 54443513

IUPAC2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid
SMILESCCCCN(CCCC)c1cccc(COC(=O)C(CC)(CC)C(=O)O)c1
InChIInChI=1S/C22H35NO4/c1-5-9-14-23(15-10-6-2)19-13-11-12-18(16-19)17-27-21(26)22(7-3,8-4)20(24)25/h11-13,16H,5-10,14-15,17H2,1-4H3,(H,24,25)
InChIKeyWPUXBZRDYBSURY-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.03
Rot. Bonds13

About 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid

2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid (PubChem CID 54443513) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid
PubChem CID54443513
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid
SMILESCCCCN(CCCC)c1cccc(COC(=O)C(CC)(CC)C(=O)O)c1
InChIInChI=1S/C22H35NO4/c1-5-9-14-23(15-10-6-2)19-13-11-12-18(16-19)17-27-21(26)22(7-3,8-4)20(24)25/h11-13,16H,5-10,14-15,17H2,1-4H3,(H,24,25)
InChIKeyWPUXBZRDYBSURY-UHFFFAOYSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323
2-[3-(dibutylamino)phenyl]ethanol
CID 101199746
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
3-(dihexylamino)benzoic acid
CID 139785875
N,N-dibutyl-3-methylaniline
CID 15332677
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid (CID 54443513) is 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid is CCCCN(CCCC)c1cccc(COC(=O)C(CC)(CC)C(=O)O)c1.
What is the InChIKey of 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid?
The InChIKey is WPUXBZRDYBSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-5-9-14-23(15-10-6-2)19-13-11-12-18(16-19)17-27-21(26)22(7-3,8-4)20(24)25/h11-13,16H,5-10,14-15,17H2,1-4H3,(H,24,25).
What are the key properties of 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid?
2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid has a molecular weight of 377.53 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 54443513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).