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

C25H33N5O2 — CID 11351050

IUPACN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC(/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIInChI=1S/C25H33N5O2/c1-18-9-6-7-11-21(18)28-24(27-17-26)30-23(25(2,3)4)29-22(31)12-8-10-19-13-15-20(32-5)16-14-19/h6-7,9,11,13-16,23H,8,10,12H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyFQMPCLYFSSMAJX-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.35
Rot. Bonds8

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

N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide (PubChem CID 11351050) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
PubChem CID11351050
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NC(/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIInChI=1S/C25H33N5O2/c1-18-9-6-7-11-21(18)28-24(27-17-26)30-23(25(2,3)4)29-22(31)12-8-10-19-13-15-20(32-5)16-14-19/h6-7,9,11,13-16,23H,8,10,12H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyFQMPCLYFSSMAJX-UHFFFAOYSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.35
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
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
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
CID 11281239
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]-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
N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139223
N-[1-[(Z)-[(cyanoamino)-(2,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139224
N-[1-[(Z)-[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139226

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide (CID 11351050) is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide is COc1ccc(CCCC(=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]-4-(4-methoxyphenyl)butanamide?
The InChIKey is FQMPCLYFSSMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-18-9-6-7-11-21(18)28-24(27-17-26)30-23(25(2,3)4)29-22(31)12-8-10-19-13-15-20(32-5)16-14-19/h6-7,9,11,13-16,23H,8,10,12H2,1-5H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide?
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide has a molecular weight of 435.57 g/mol, XLogP of 4.35, 8 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]-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 11351050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).