4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide

C26H30N4O — CID 11796080

IUPAC4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C26H30N4O/c27-25(28)20-12-8-18(9-13-20)16-22-6-4-2-1-3-5-7-23(24(22)31)17-19-10-14-21(15-11-19)26(29)30/h8-17H,1-7H2,(H3,27,28)(H3,29,30)/b22-16+,23-17+
InChIKeyNTOPOHYVAZXHQE-LKNRODPVSA-N
MW414.55 g/mol
LogP5.04
Rot. Bonds4

About 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide

4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide (PubChem CID 11796080) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
PubChem CID11796080
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C26H30N4O/c27-25(28)20-12-8-18(9-13-20)16-22-6-4-2-1-3-5-7-23(24(22)31)17-19-10-14-21(15-11-19)26(29)30/h8-17H,1-7H2,(H3,27,28)(H3,29,30)/b22-16+,23-17+
InChIKeyNTOPOHYVAZXHQE-LKNRODPVSA-N
XLogP5.04
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
CID 10833102
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 10501283
ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 10646342
(4-carbamimidoylphenyl) 2-cyclohexylideneacetate
CID 19840940
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium
CID 10556632
4-prop-2-enylbenzenecarboximidamide
CID 67813760
(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
CID 24812852
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide (CID 11796080) is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide?
The InChIKey is NTOPOHYVAZXHQE-LKNRODPVSA-N. The full InChI is InChI=1S/C26H30N4O/c27-25(28)20-12-8-18(9-13-20)16-22-6-4-2-1-3-5-7-23(24(22)31)17-19-10-14-21(15-11-19)26(29)30/h8-17H,1-7H2,(H3,27,28)(H3,29,30)/b22-16+,23-17+.
What are the key properties of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide?
4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide has a molecular weight of 414.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 11796080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).