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

C23H28ClN5O3 — CID 11167023

IUPACN-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2Cl)C(C)(C)C)cc1OC
InChIInChI=1S/C23H28ClN5O3/c1-23(2,3)21(29-22(26-14-25)27-17-9-7-6-8-16(17)24)28-20(30)13-15-10-11-18(31-4)19(12-15)32-5/h6-12,21H,13H2,1-5H3,(H,28,30)(H2,26,27,29)
InChIKeyXIENIGYJRXKDDQ-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.93
Rot. Bonds7

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

N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11167023) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11167023
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC NameN-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2Cl)C(C)(C)C)cc1OC
InChIInChI=1S/C23H28ClN5O3/c1-23(2,3)21(29-22(26-14-25)27-17-9-7-6-8-16(17)24)28-20(30)13-15-10-11-18(31-4)19(12-15)32-5/h6-12,21H,13H2,1-5H3,(H,28,30)(H2,26,27,29)
InChIKeyXIENIGYJRXKDDQ-UHFFFAOYSA-N
XLogP3.93
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11167023) is N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2ccccc2Cl)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is XIENIGYJRXKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-23(2,3)21(29-22(26-14-25)27-17-9-7-6-8-16(17)24)28-20(30)13-15-10-11-18(31-4)19(12-15)32-5/h6-12,21H,13H2,1-5H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 457.96 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(2-chloroanilino)-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11167023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).