butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate

C19H37NO3 — CID 11472894

IUPACbutyl 3-[butyl(2-ethylhexanoyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C19H37NO3/c1-5-9-12-17(8-4)19(22)20(14-10-6-2)15-13-18(21)23-16-11-7-3/h17H,5-16H2,1-4H3
InChIKeyFYSBFDCZHGYAPS-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.56
Rot. Bonds14

About butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate

butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate (PubChem CID 11472894) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[butyl(2-ethylhexanoyl)amino]propanoate
PubChem CID11472894
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Namebutyl 3-[butyl(2-ethylhexanoyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C19H37NO3/c1-5-9-12-17(8-4)19(22)20(14-10-6-2)15-13-18(21)23-16-11-7-3/h17H,5-16H2,1-4H3
InChIKeyFYSBFDCZHGYAPS-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate
CID 11317939
methyl 3-[2-ethylhexanoyl(2-methoxyethyl)amino]propanoate
CID 115535566
butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
dibutyl 2-ethylnonadecanedioate
CID 87116783
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
methyl 2-[2-ethylhexanoyl(propyl)amino]acetate
CID 55006245
dibutyl 2-propylpentanedioate
CID 175323703
octadecyl 4-carbamoylhexanoate
CID 18715940
butyl 3-[ethyl(methyl)amino]propanoate
CID 20769162
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302

Frequently Asked Questions

What is the IUPAC name of butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate?
The IUPAC name of butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate (CID 11472894) is butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate.
What is the SMILES notation for butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate?
The canonical SMILES for butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate is CCCCOC(=O)CCN(CCCC)C(=O)C(CC)CCCC.
What is the InChIKey of butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate?
The InChIKey is FYSBFDCZHGYAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3/c1-5-9-12-17(8-4)19(22)20(14-10-6-2)15-13-18(21)23-16-11-7-3/h17H,5-16H2,1-4H3.
What are the key properties of butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate?
butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate has a molecular weight of 327.51 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate is sourced from PubChem (CID 11472894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).