N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C23H27ClFN5O3 — CID 11374948

IUPACN-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(Cl)ccc2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H27ClFN5O3/c1-23(2,3)21(29-20(31)11-14-6-9-18(32-4)19(10-14)33-5)30-22(27-13-26)28-17-12-15(24)7-8-16(17)25/h6-10,12,21H,11H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyOEYSVHWSNHCUBZ-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.07
Rot. Bonds7

About N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11374948) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11374948
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC NameN-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(Cl)ccc2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H27ClFN5O3/c1-23(2,3)21(29-20(31)11-14-6-9-18(32-4)19(10-14)33-5)30-22(27-13-26)28-17-12-15(24)7-8-16(17)25/h6-10,12,21H,11H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyOEYSVHWSNHCUBZ-UHFFFAOYSA-N
XLogP4.07
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11374948) is N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(Cl)ccc2F)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is OEYSVHWSNHCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-23(2,3)21(29-20(31)11-14-6-9-18(32-4)19(10-14)33-5)30-22(27-13-26)28-17-12-15(24)7-8-16(17)25/h6-10,12,21H,11H2,1-5H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 475.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).