9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid

C25H35N3O4 — CID 163374061

IUPAC9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid
SMILESC=C1NC(=O)CCC1N(C)C(=C)c1ccc(NCCCCCCCCC(=O)O)cc1C=O
InChIInChI=1S/C25H35N3O4/c1-18-23(13-14-24(30)27-18)28(3)19(2)22-12-11-21(16-20(22)17-29)26-15-9-7-5-4-6-8-10-25(31)32/h11-12,16-17,23,26H,1-2,4-10,13-15H2,3H3,(H,27,30)(H,31,32)
InChIKeyDMLUCFJVRWYTPN-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.42
Rot. Bonds14

About 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid

9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid (PubChem CID 163374061) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid.

Molecular Properties

Compound Name9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid
PubChem CID163374061
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid
SMILESC=C1NC(=O)CCC1N(C)C(=C)c1ccc(NCCCCCCCCC(=O)O)cc1C=O
InChIInChI=1S/C25H35N3O4/c1-18-23(13-14-24(30)27-18)28(3)19(2)22-12-11-21(16-20(22)17-29)26-15-9-7-5-4-6-8-10-25(31)32/h11-12,16-17,23,26H,1-2,4-10,13-15H2,3H3,(H,27,30)(H,31,32)
InChIKeyDMLUCFJVRWYTPN-UHFFFAOYSA-N
XLogP4.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid?
The IUPAC name of 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid (CID 163374061) is 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid.
What is the SMILES notation for 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid?
The canonical SMILES for 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid is C=C1NC(=O)CCC1N(C)C(=C)c1ccc(NCCCCCCCCC(=O)O)cc1C=O.
What is the InChIKey of 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid?
The InChIKey is DMLUCFJVRWYTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18-23(13-14-24(30)27-18)28(3)19(2)22-12-11-21(16-20(22)17-29)26-15-9-7-5-4-6-8-10-25(31)32/h11-12,16-17,23,26H,1-2,4-10,13-15H2,3H3,(H,27,30)(H,31,32).
What are the key properties of 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid?
9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-formyl-4-[1-[methyl-(2-methylidene-6-oxopiperidin-3-yl)amino]ethenyl]anilino]nonanoic acid is sourced from PubChem (CID 163374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).