methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate

C27H45NO3 — CID 21318753

IUPACmethyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-25-19-17-24(18-20-25)26(29)21-22-27(30)31-2/h17-20,28H,3-16,21-23H2,1-2H3
InChIKeyVJDVXEFSIIJXIT-UHFFFAOYSA-N
MW431.66 g/mol
LogP7.72
Rot. Bonds20

About methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate

methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate (PubChem CID 21318753) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate
PubChem CID21318753
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Namemethyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-25-19-17-24(18-20-25)26(29)21-22-27(30)31-2/h17-20,28H,3-16,21-23H2,1-2H3
InChIKeyVJDVXEFSIIJXIT-UHFFFAOYSA-N
XLogP7.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate (CID 21318753) is methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate?
The InChIKey is VJDVXEFSIIJXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-25-19-17-24(18-20-25)26(29)21-22-27(30)31-2/h17-20,28H,3-16,21-23H2,1-2H3.
What are the key properties of methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate?
methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate has a molecular weight of 431.66 g/mol, XLogP of 7.72, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate is sourced from PubChem (CID 21318753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).