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

C23H29N5O2 — CID 11281239

IUPACN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-16-8-6-7-9-19(16)26-22(25-15-24)28-21(23(2,3)4)27-20(29)14-17-10-12-18(30-5)13-11-17/h6-13,21H,14H2,1-5H3,(H,27,29)(H2,25,26,28)
InChIKeyIOZGVQHWRJHCNZ-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.57
Rot. Bonds6

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

N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 11281239) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
PubChem CID11281239
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-16-8-6-7-9-19(16)26-22(25-15-24)28-21(23(2,3)4)27-20(29)14-17-10-12-18(30-5)13-11-17/h6-13,21H,14H2,1-5H3,(H,27,29)(H2,25,26,28)
InChIKeyIOZGVQHWRJHCNZ-UHFFFAOYSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
2-{[(butylamino)carbonyl]amino}-N-(4-methoxyphenyl)benzamide
CID 1864779
N-[1-[(Z)-[(cyanoamino)-(2,5-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11213305
N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11225321
2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11327640
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
CID 11351050
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11373994
N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11465129
N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
CID 3366873
2-(2,5-Dimethyl-phenylamino)-3-(4-methoxy-benzyl)-3,5-dihydro-imidazol-4-one
CID 6602689
2-[4-(4-methoxyphenyl)-2,2-dimethyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl]-N-(3-methylphenyl)acetamide
CID 16012322
N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139223

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide (CID 11281239) is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is IOZGVQHWRJHCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-8-6-7-9-19(16)26-22(25-15-24)28-21(23(2,3)4)27-20(29)14-17-10-12-18(30-5)13-11-17/h6-13,21H,14H2,1-5H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 11281239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).