[4-(heptadecylamino)phenyl] 2-oxopropanoate

C26H43NO3 — CID 70544891

IUPAC[4-(heptadecylamino)phenyl] 2-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCNc1ccc(OC(=O)C(C)=O)cc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-18-20-25(21-19-24)30-26(29)23(2)28/h18-21,27H,3-17,22H2,1-2H3
InChIKeyPAJADOYOQUYWFV-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.46
Rot. Bonds19

About [4-(heptadecylamino)phenyl] 2-oxopropanoate

[4-(heptadecylamino)phenyl] 2-oxopropanoate (PubChem CID 70544891) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is [4-(heptadecylamino)phenyl] 2-oxopropanoate.

Molecular Properties

Compound Name[4-(heptadecylamino)phenyl] 2-oxopropanoate
PubChem CID70544891
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name[4-(heptadecylamino)phenyl] 2-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCNc1ccc(OC(=O)C(C)=O)cc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-18-20-25(21-19-24)30-26(29)23(2)28/h18-21,27H,3-17,22H2,1-2H3
InChIKeyPAJADOYOQUYWFV-UHFFFAOYSA-N
XLogP7.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
[4-(propylamino)phenyl] acetate
CID 82532444
[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
CID 143789850
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857

Frequently Asked Questions

What is the IUPAC name of [4-(heptadecylamino)phenyl] 2-oxopropanoate?
The IUPAC name of [4-(heptadecylamino)phenyl] 2-oxopropanoate (CID 70544891) is [4-(heptadecylamino)phenyl] 2-oxopropanoate.
What is the SMILES notation for [4-(heptadecylamino)phenyl] 2-oxopropanoate?
The canonical SMILES for [4-(heptadecylamino)phenyl] 2-oxopropanoate is CCCCCCCCCCCCCCCCCNc1ccc(OC(=O)C(C)=O)cc1.
What is the InChIKey of [4-(heptadecylamino)phenyl] 2-oxopropanoate?
The InChIKey is PAJADOYOQUYWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-18-20-25(21-19-24)30-26(29)23(2)28/h18-21,27H,3-17,22H2,1-2H3.
What are the key properties of [4-(heptadecylamino)phenyl] 2-oxopropanoate?
[4-(heptadecylamino)phenyl] 2-oxopropanoate has a molecular weight of 417.63 g/mol, XLogP of 7.46, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(heptadecylamino)phenyl] 2-oxopropanoate is sourced from PubChem (CID 70544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).