4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide

C20H21ClFN5O — CID 10135717

IUPAC4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1ccccc1F)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFN5O/c1-20(2,3)18(26-17(28)13-8-10-14(21)11-9-13)27-19(24-12-23)25-16-7-5-4-6-15(16)22/h4-11,18H,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyBMMDXWONTSTGCW-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.12
Rot. Bonds4

About 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide

4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 10135717) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
PubChem CID10135717
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1ccccc1F)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFN5O/c1-20(2,3)18(26-17(28)13-8-10-14(21)11-9-13)27-19(24-12-23)25-16-7-5-4-6-15(16)22/h4-11,18H,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyBMMDXWONTSTGCW-UHFFFAOYSA-N
XLogP4.12
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide (CID 10135717) is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(/N=C(\NC#N)Nc1ccccc1F)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is BMMDXWONTSTGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-20(2,3)18(26-17(28)13-8-10-14(21)11-9-13)27-19(24-12-23)25-16-7-5-4-6-15(16)22/h4-11,18H,1-3H3,(H,26,28)(H2,24,25,27).
What are the key properties of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 401.87 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 10135717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).