1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione

C26H43NO4 — CID 21326953

IUPAC1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(=O)C(O)CO)cc1
InChIInChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(17-19-23)25(30)26(31)24(29)21-28/h16-19,24,27-29H,2-15,20-21H2,1H3
InChIKeyDQHBCHOIEPPZPP-UHFFFAOYSA-N
MW433.63 g/mol
LogP5.68
Rot. Bonds20

About 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione

1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione (PubChem CID 21326953) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione.

Molecular Properties

Compound Name1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione
PubChem CID21326953
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)C(=O)C(O)CO)cc1
InChIInChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(17-19-23)25(30)26(31)24(29)21-28/h16-19,24,27-29H,2-15,20-21H2,1H3
InChIKeyDQHBCHOIEPPZPP-UHFFFAOYSA-N
XLogP5.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Mohangic acid B
CID 127047841
N-(2,3-dihydroxypropyl)-4-(hexadecylamino)benzamide
CID 20437386
Methyl 4-[4-(hexadecylamino)phenyl]-4-oxobutanoate
CID 21318753
3-[4-(Hexadecylamino)phenyl]-3-oxopropanoic acid
CID 21318804
Diethyl 2-[4-(hexadecylamino)benzoyl]propanedioate
CID 21318805
4-[4-(Hexadecylamino)phenyl]-4-oxobutanoic acid
CID 21318825
Ethyl p-(hexadecylamino)benzoylacetate
CID 44279963
1-[4-(Hexadecylamino)phenyl]-2-hydroxyethanone
CID 44280092
1-[4-(Hexadecylamino)phenyl]-2-methoxyethanone
CID 44279783
Ethyl 3-[4-(hexadecylamino)phenyl]-2,2-dimethyl-3-oxopropanoate
CID 44279887
Methyl 4-[4-(hexadecylamino)phenyl]-2,4-dioxobutanoate
CID 44279936
Methyl 3-[4-(hexadecylamino)phenyl]-3-oxopropanoate
CID 44279988

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione?
The IUPAC name of 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione (CID 21326953) is 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione.
What is the SMILES notation for 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione?
The canonical SMILES for 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione is CCCCCCCCCCCCCCCCNc1ccc(C(=O)C(=O)C(O)CO)cc1.
What is the InChIKey of 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione?
The InChIKey is DQHBCHOIEPPZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(17-19-23)25(30)26(31)24(29)21-28/h16-19,24,27-29H,2-15,20-21H2,1H3.
What are the key properties of 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione?
1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione has a molecular weight of 433.63 g/mol, XLogP of 5.68, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hexadecylamino)phenyl]-3,4-dihydroxybutane-1,2-dione is sourced from PubChem (CID 21326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).