2-[4-(hexadecylamino)benzoyl]propanedioic acid

C26H41NO5 — CID 21318755

IUPAC2-[4-(hexadecylamino)benzoyl]propanedioic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-22-18-16-21(17-19-22)24(28)23(25(29)30)26(31)32/h16-19,23,27H,2-15,20H2,1H3,(H,29,30)(H,31,32)
InChIKeyPMTIAPARWGPVDX-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.55
Rot. Bonds20

About 2-[4-(hexadecylamino)benzoyl]propanedioic acid

2-[4-(hexadecylamino)benzoyl]propanedioic acid (PubChem CID 21318755) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[4-(hexadecylamino)benzoyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(hexadecylamino)benzoyl]propanedioic acid
PubChem CID21318755
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name2-[4-(hexadecylamino)benzoyl]propanedioic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-22-18-16-21(17-19-22)24(28)23(25(29)30)26(31)32/h16-19,23,27H,2-15,20H2,1H3,(H,29,30)(H,31,32)
InChIKeyPMTIAPARWGPVDX-UHFFFAOYSA-N
XLogP6.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
CID 21318895
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-(pentylamino)benzoate
CID 53422656
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
4-fluoro-N-heptylaniline
CID 43129312
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
N-nonadecylaniline
CID 54509054
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexadecylamino)benzoyl]propanedioic acid?
The IUPAC name of 2-[4-(hexadecylamino)benzoyl]propanedioic acid (CID 21318755) is 2-[4-(hexadecylamino)benzoyl]propanedioic acid.
What is the SMILES notation for 2-[4-(hexadecylamino)benzoyl]propanedioic acid?
The canonical SMILES for 2-[4-(hexadecylamino)benzoyl]propanedioic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(hexadecylamino)benzoyl]propanedioic acid?
The InChIKey is PMTIAPARWGPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-22-18-16-21(17-19-22)24(28)23(25(29)30)26(31)32/h16-19,23,27H,2-15,20H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-(hexadecylamino)benzoyl]propanedioic acid?
2-[4-(hexadecylamino)benzoyl]propanedioic acid has a molecular weight of 447.62 g/mol, XLogP of 6.55, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexadecylamino)benzoyl]propanedioic acid is sourced from PubChem (CID 21318755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).