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

C22H26ClN5O — CID 23232552

IUPAC2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N\C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyDIGAKFCCTOUXSA-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.22
Rot. Bonds5

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

2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (PubChem CID 23232552) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
PubChem CID23232552
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N\C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N
InChIInChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyDIGAKFCCTOUXSA-UHFFFAOYSA-N
XLogP4.22
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.22
H-Bond Donors ≤ 53
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

N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11224387
2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 72773077
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
CID 11269479
4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 10135717
N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 72773165
N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 25192981
N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932330
2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-quinolin-5-ylmethylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11510327
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
2-(4-chlorophenyl)-N-[(2R)-3,3-dimethylbutan-2-yl]acetamide
CID 42561774
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (CID 23232552) is 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is Cc1ccccc1N/C(=N\C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)NC#N.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The InChIKey is DIGAKFCCTOUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-15-7-5-6-8-18(15)26-21(25-14-24)28-20(22(2,3)4)27-19(29)13-16-9-11-17(23)12-10-16/h5-12,20H,13H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide has a molecular weight of 411.94 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 23232552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).