(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

C23H22N4O3 — CID 10501283

IUPAC(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C23H22N4O3/c24-21(25)15-5-1-13(2-6-15)9-17-11-19(23(29)30)12-18(20(17)28)10-14-3-7-16(8-4-14)22(26)27/h1-10,19H,11-12H2,(H3,24,25)(H3,26,27)(H,29,30)/b17-9+,18-10+
InChIKeyNWPZUULDPCZPBE-BEQMOXJMSA-N
MW402.45 g/mol
LogP2.79
Rot. Bonds5

About (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 10501283) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
PubChem CID10501283
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C23H22N4O3/c24-21(25)15-5-1-13(2-6-15)9-17-11-19(23(29)30)12-18(20(17)28)10-14-3-7-16(8-4-14)22(26)27/h1-10,19H,11-12H2,(H3,24,25)(H3,26,27)(H,29,30)/b17-9+,18-10+
InChIKeyNWPZUULDPCZPBE-BEQMOXJMSA-N
XLogP2.79
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (CID 10501283) is (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is NWPZUULDPCZPBE-BEQMOXJMSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-21(25)15-5-1-13(2-6-15)9-17-11-19(23(29)30)12-18(20(17)28)10-14-3-7-16(8-4-14)22(26)27/h1-10,19H,11-12H2,(H3,24,25)(H3,26,27)(H,29,30)/b17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 10501283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).