(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide

C22H26N6O2 — CID 5474461

IUPAC(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide
SMILESC/N=C(\NC)c1ccc(NC(=O)/C=C/C(=O)Nc2ccc(/C(=N/C)NC)cc2)cc1
InChIInChI=1S/C22H26N6O2/c1-23-21(24-2)15-5-9-17(10-6-15)27-19(29)13-14-20(30)28-18-11-7-16(8-12-18)22(25-3)26-4/h5-14H,1-4H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)/b14-13+
InChIKeyFYHROHLMVLJQKZ-BUHFOSPRSA-N
MW406.49 g/mol
LogP2.01
Rot. Bonds6

About (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide

(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide (PubChem CID 5474461) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide
PubChem CID5474461
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide
SMILESC/N=C(\NC)c1ccc(NC(=O)/C=C/C(=O)Nc2ccc(/C(=N/C)NC)cc2)cc1
InChIInChI=1S/C22H26N6O2/c1-23-21(24-2)15-5-9-17(10-6-15)27-19(29)13-14-20(30)28-18-11-7-16(8-12-18)22(25-3)26-4/h5-14H,1-4H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)/b14-13+
InChIKeyFYHROHLMVLJQKZ-BUHFOSPRSA-N
XLogP2.01
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.01
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide?
The IUPAC name of (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide (CID 5474461) is (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide?
The canonical SMILES for (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide is C/N=C(\NC)c1ccc(NC(=O)/C=C/C(=O)Nc2ccc(/C(=N/C)NC)cc2)cc1.
What is the InChIKey of (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide?
The InChIKey is FYHROHLMVLJQKZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-23-21(24-2)15-5-9-17(10-6-15)27-19(29)13-14-20(30)28-18-11-7-16(8-12-18)22(25-3)26-4/h5-14H,1-4H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)/b14-13+.
What are the key properties of (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide?
(E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide has a molecular weight of 406.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[4-(N,N'-dimethylcarbamimidoyl)phenyl]but-2-enediamide is sourced from PubChem (CID 5474461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).