N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide

C23H28N4O — CID 25192981

IUPACN-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
SMILESCc1ccccc1C/C(=N/C(NC(=O)Cc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C23H28N4O/c1-17-10-8-9-13-19(17)15-20(25-16-24)26-22(23(2,3)4)27-21(28)14-18-11-6-5-7-12-18/h5-13,22H,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDKOVFCSCLUQUPQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.74
Rot. Bonds6

About N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide

N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide (PubChem CID 25192981) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
PubChem CID25192981
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
SMILESCc1ccccc1C/C(=N/C(NC(=O)Cc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C23H28N4O/c1-17-10-8-9-13-19(17)15-20(25-16-24)26-22(23(2,3)4)27-21(28)14-18-11-6-5-7-12-18/h5-13,22H,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDKOVFCSCLUQUPQ-UHFFFAOYSA-N
XLogP3.74
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.74
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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Related Compounds

(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
CID 110191304
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
CID 74022753
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
2-(2-methylphenyl)-N-(2,2,4-trimethylhexan-3-yl)acetamide
CID 58709449
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740
(3R)-4-(2-cyanophenyl)-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 67360670
N-(1-cyanobutyl)-2-(2-methylphenyl)acetamide
CID 61119098
N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 113415884

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The IUPAC name of N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide (CID 25192981) is N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The canonical SMILES for N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide is Cc1ccccc1C/C(=N/C(NC(=O)Cc1ccccc1)C(C)(C)C)NC#N.
What is the InChIKey of N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The InChIKey is DKOVFCSCLUQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-10-8-9-13-19(17)15-20(25-16-24)26-22(23(2,3)4)27-21(28)14-18-11-6-5-7-12-18/h5-13,22H,14-15H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide has a molecular weight of 376.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide is sourced from PubChem (CID 25192981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).