2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid

C18H29NO6Si — CID 173464163

IUPAC2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid
SMILESCCCC(N(c1ccccc1)C(CC(=O)O)C(=O)O)[SiH](OCC)OCC
InChIInChI=1S/C18H29NO6Si/c1-4-10-16(26(24-5-2)25-6-3)19(14-11-8-7-9-12-14)15(18(22)23)13-17(20)21/h7-9,11-12,15-16,26H,4-6,10,13H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyYQOFROZYUGUMEK-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.42
Rot. Bonds13

About 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid

2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid (PubChem CID 173464163) has the molecular formula C18H29NO6Si and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid.

Molecular Properties

Compound Name2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid
PubChem CID173464163
Molecular FormulaC18H29NO6Si
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid
SMILESCCCC(N(c1ccccc1)C(CC(=O)O)C(=O)O)[SiH](OCC)OCC
InChIInChI=1S/C18H29NO6Si/c1-4-10-16(26(24-5-2)25-6-3)19(14-11-8-7-9-12-14)15(18(22)23)13-17(20)21/h7-9,11-12,15-16,26H,4-6,10,13H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyYQOFROZYUGUMEK-UHFFFAOYSA-N
XLogP2.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-propanoylanilino)butanedioic acid
CID 174719289
(2S)-2-(N-[(R)-2-carboxyethoxy(phenyl)methyl]anilino)pentanoic acid
CID 70088938
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
N-(1-diethoxysilylpentyl)benzamide
CID 173241563
3-(N-methylanilino)butanoic acid
CID 72755664
2-[benzoyl(2-carboxyethyl)amino]pentanoic acid
CID 82324538
N,3-dimethyl-N-phenylpentanamide
CID 147359069
diethyl 2-(N-hydroxyanilino)butanedioate
CID 11000477
diethyl (2S)-2-(N-hydroxyanilino)butanedioate
CID 15287767
2-(3-methoxy-N-methylanilino)butanedioic acid
CID 115144348
2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
CID 115144426
5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 20980752

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid?
The IUPAC name of 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid (CID 173464163) is 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid.
What is the SMILES notation for 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid?
The canonical SMILES for 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid is CCCC(N(c1ccccc1)C(CC(=O)O)C(=O)O)[SiH](OCC)OCC.
What is the InChIKey of 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid?
The InChIKey is YQOFROZYUGUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6Si/c1-4-10-16(26(24-5-2)25-6-3)19(14-11-8-7-9-12-14)15(18(22)23)13-17(20)21/h7-9,11-12,15-16,26H,4-6,10,13H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid?
2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid has a molecular weight of 383.52 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid is sourced from PubChem (CID 173464163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).