4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide

C17H16N6O2 — CID 89216740

IUPAC4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide
SMILESC=N/C(=N\N=C(/N)c1ccc(C(N)=O)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c1-21-17(13-8-6-12(7-9-13)16(20)25)23-22-14(18)10-2-4-11(5-3-10)15(19)24/h2-9H,1H2,(H2,18,22)(H2,19,24)(H2,20,25)/b23-17-
InChIKeyPBULQUKSTOKVNG-QJOMJCCJSA-N
MW336.36 g/mol
LogP0.65
Rot. Bonds5

About 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide

4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide (PubChem CID 89216740) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide
PubChem CID89216740
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide
SMILESC=N/C(=N\N=C(/N)c1ccc(C(N)=O)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c1-21-17(13-8-6-12(7-9-13)16(20)25)23-22-14(18)10-2-4-11(5-3-10)15(19)24/h2-9H,1H2,(H2,18,22)(H2,19,24)(H2,20,25)/b23-17-
InChIKeyPBULQUKSTOKVNG-QJOMJCCJSA-N
XLogP0.65
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide?
The IUPAC name of 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide (CID 89216740) is 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide.
What is the SMILES notation for 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide?
The canonical SMILES for 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide is C=N/C(=N\N=C(/N)c1ccc(C(N)=O)cc1)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide?
The InChIKey is PBULQUKSTOKVNG-QJOMJCCJSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-21-17(13-8-6-12(7-9-13)16(20)25)23-22-14(18)10-2-4-11(5-3-10)15(19)24/h2-9H,1H2,(H2,18,22)(H2,19,24)(H2,20,25)/b23-17-.
What are the key properties of 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide?
4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide has a molecular weight of 336.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-[(Z)-[(4-carbamoylphenyl)-(methylideneamino)methylidene]amino]carbamimidoyl]benzamide is sourced from PubChem (CID 89216740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).