2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide

C22H26ClN5O — CID 11418470

IUPAC2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyDIGAKFCCTOUXSA-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.22
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide

2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (PubChem CID 11418470) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
PubChem CID11418470
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyDIGAKFCCTOUXSA-UHFFFAOYSA-N
XLogP4.22
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.22
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 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (CID 11418470) is 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is Cc1ccccc1N/C(=N/C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The InChIKey is DIGAKFCCTOUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide has a molecular weight of 411.94 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 11418470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).