2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide

C24H25ClN6O — CID 72773077

IUPAC2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccc2cnccc12)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN6O/c1-24(2,3)22(30-21(32)13-16-7-9-18(25)10-8-16)31-23(28-15-26)29-20-6-4-5-17-14-27-12-11-19(17)20/h4-12,14,22H,13H2,1-3H3,(H,30,32)(H2,28,29,31)
InChIKeyUSYNAOSFMJWXOF-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.46
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide

2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide (PubChem CID 72773077) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide
PubChem CID72773077
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCC(C)(C)C(N=C(NC#N)Nc1cccc2cnccc12)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN6O/c1-24(2,3)22(30-21(32)13-16-7-9-18(25)10-8-16)31-23(28-15-26)29-20-6-4-5-17-14-27-12-11-19(17)20/h4-12,14,22H,13H2,1-3H3,(H,30,32)(H2,28,29,31)
InChIKeyUSYNAOSFMJWXOF-UHFFFAOYSA-N
XLogP4.46
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.46
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'}

Analyze 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 23232552
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
CID 11269479
2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-quinolin-5-ylmethylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11510327
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
CID 87796849
N-[1-[[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-5-phenylpentanamide
CID 74022753
4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide
CID 18770543
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
CID 18770750
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide (CID 72773077) is 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide is CC(C)(C)C(N=C(NC#N)Nc1cccc2cnccc12)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The InChIKey is USYNAOSFMJWXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-24(2,3)22(30-21(32)13-16-7-9-18(25)10-8-16)31-23(28-15-26)29-20-6-4-5-17-14-27-12-11-19(17)20/h4-12,14,22H,13H2,1-3H3,(H,30,32)(H2,28,29,31).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide has a molecular weight of 448.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[[(cyanoamino)-(isoquinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 72773077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).