5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid

C22H33N3O4 — CID 6155679

IUPAC5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
SMILESCCCCCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C22H33N3O4/c1-3-4-5-6-7-8-10-21(27)25-24-17(2)18-13-15-19(16-14-18)23-20(26)11-9-12-22(28)29/h13-16H,3-12H2,1-2H3,(H,23,26)(H,25,27)(H,28,29)/b24-17+
InChIKeyTXEJUVUXSRDJTH-JJIBRWJFSA-N
MW403.52 g/mol
LogP4.47
Rot. Bonds14

About 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid

5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid (PubChem CID 6155679) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
PubChem CID6155679
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
SMILESCCCCCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C22H33N3O4/c1-3-4-5-6-7-8-10-21(27)25-24-17(2)18-13-15-19(16-14-18)23-20(26)11-9-12-22(28)29/h13-16H,3-12H2,1-2H3,(H,23,26)(H,25,27)(H,28,29)/b24-17+
InChIKeyTXEJUVUXSRDJTH-JJIBRWJFSA-N
XLogP4.47
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6165307
N-[4-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 4619504
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
CID 6261061
N-[(E)-1-(4-phenylphenyl)ethylideneamino]octanamide
CID 6163036
N-[4-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5223518
4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 5075525
N-[1-(4-phenylphenyl)ethylideneamino]hexanamide
CID 3111304
N-[1-(4-ethylphenyl)ethylideneamino]heptanamide
CID 3659452
N-[1-(4-ethylphenyl)ethylideneamino]nonanamide
CID 4685925
N-[(E)-1-(4-aminophenyl)ethylideneamino]decanamide
CID 6177715
N-[1-(4-chlorophenyl)ethylideneamino]dodecanamide
CID 3558408

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid (CID 6155679) is 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid is CCCCCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid?
The InChIKey is TXEJUVUXSRDJTH-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-3-4-5-6-7-8-10-21(27)25-24-17(2)18-13-15-19(16-14-18)23-20(26)11-9-12-22(28)29/h13-16H,3-12H2,1-2H3,(H,23,26)(H,25,27)(H,28,29)/b24-17+.
What are the key properties of 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid?
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid has a molecular weight of 403.52 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6155679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).