N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C25H33N5O3 — CID 11465129

IUPACN-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC
InChIInChI=1S/C25H33N5O3/c1-16-8-9-17(2)19(12-16)28-24(27-15-26)30-23(25(3,4)5)29-22(31)14-18-10-11-20(32-6)21(13-18)33-7/h8-13,23H,14H2,1-7H3,(H,29,31)(H2,27,28,30)
InChIKeyURSAYMJMYVDCBC-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.89
Rot. Bonds7

About N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11465129) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11465129
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC
InChIInChI=1S/C25H33N5O3/c1-16-8-9-17(2)19(12-16)28-24(27-15-26)30-23(25(3,4)5)29-22(31)14-18-10-11-20(32-6)21(13-18)33-7/h8-13,23H,14H2,1-7H3,(H,29,31)(H2,27,28,30)
InChIKeyURSAYMJMYVDCBC-UHFFFAOYSA-N
XLogP3.89
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11167023
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]-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)-[(5-chloro-2-fluoroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11374948
N-cyano-4-[2-(3,4-dimethoxyphenyl)acetyl]-N'-(2-methylphenyl)-2-phenylpiperazine-1-carboximidamide
CID 44454978
N''-cyano-4-(2-(3,4-dimethoxyphenyl)acetyl)-3-phenyl-N-o-tolylpiperazine-1-carboxamidine
CID 44455002
3-tert-butyl-N-cyano-4-[2-(3,4-dimethoxyphenyl)acetyl]-N'-(2-methylphenyl)piperazine-1-carboximidamide
CID 44455036
N-cyano-4-[4-(3,4-dimethoxyphenyl)butanoyl]-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 44455253

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11465129) is N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is URSAYMJMYVDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16-8-9-17(2)19(12-16)28-24(27-15-26)30-23(25(3,4)5)29-22(31)14-18-10-11-20(32-6)21(13-18)33-7/h8-13,23H,14H2,1-7H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(2,5-dimethylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11465129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).