N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide

C25H25N7O — CID 11351142

IUPACN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C25H25N7O/c1-25(2,3)23(31-22(33)14-17-9-11-18(15-26)12-10-17)32-24(29-16-27)30-21-8-4-7-20-19(21)6-5-13-28-20/h4-13,23H,14H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyYCAHRGNMNYUVIN-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds5

About N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide (PubChem CID 11351142) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide
PubChem CID11351142
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C25H25N7O/c1-25(2,3)23(31-22(33)14-17-9-11-18(15-26)12-10-17)32-24(29-16-27)30-21-8-4-7-20-19(21)6-5-13-28-20/h4-13,23H,14H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyYCAHRGNMNYUVIN-UHFFFAOYSA-N
XLogP3.68
TPSA125.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
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)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide (CID 11351142) is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide is CC(C)(C)C(/N=C(\NC#N)Nc1cccc2ncccc12)NC(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide?
The InChIKey is YCAHRGNMNYUVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-25(2,3)23(31-22(33)14-17-9-11-18(15-26)12-10-17)32-24(29-16-27)30-21-8-4-7-20-19(21)6-5-13-28-20/h4-13,23H,14H2,1-3H3,(H,31,33)(H2,29,30,32).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-cyanophenyl)acetamide is sourced from PubChem (CID 11351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).