N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide

C23H26F2N4O — CID 73038676

IUPACN-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide
SMILESCc1ccccc1CC(=NC(NC(=O)Cc1ccc(F)c(F)c1)C(C)(C)C)NC#N
InChIInChI=1S/C23H26F2N4O/c1-15-7-5-6-8-17(15)13-20(27-14-26)28-22(23(2,3)4)29-21(30)12-16-9-10-18(24)19(25)11-16/h5-11,22H,12-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyBHACZCKVVLPDDZ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.02
Rot. Bonds6

About N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide

N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide (PubChem CID 73038676) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide
PubChem CID73038676
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC NameN-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide
SMILESCc1ccccc1CC(=NC(NC(=O)Cc1ccc(F)c(F)c1)C(C)(C)C)NC#N
InChIInChI=1S/C23H26F2N4O/c1-15-7-5-6-8-17(15)13-20(27-14-26)28-22(23(2,3)4)29-21(30)12-16-9-10-18(24)19(25)11-16/h5-11,22H,12-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyBHACZCKVVLPDDZ-UHFFFAOYSA-N
XLogP4.02
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide?
The IUPAC name of N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide (CID 73038676) is N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide?
The canonical SMILES for N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide is Cc1ccccc1CC(=NC(NC(=O)Cc1ccc(F)c(F)c1)C(C)(C)C)NC#N.
What is the InChIKey of N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide?
The InChIKey is BHACZCKVVLPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-15-7-5-6-8-17(15)13-20(27-14-26)28-22(23(2,3)4)29-21(30)12-16-9-10-18(24)19(25)11-16/h5-11,22H,12-13H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide?
N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide has a molecular weight of 412.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 73038676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).