N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide

C16H13Cl3N6O — CID 22953517

IUPACN-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
SMILESN#CN/C(=N/C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl)Nc1cccnc1
InChIInChI=1S/C16H13Cl3N6O/c17-16(18,19)14(24-13(26)11-5-2-1-3-6-11)25-15(22-10-20)23-12-7-4-8-21-9-12/h1-9,14H,(H,24,26)(H2,22,23,25)
InChIKeyUSNLQXVJCGGNOX-UHFFFAOYSA-N
MW411.68 g/mol
LogP3.05
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide

N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide (PubChem CID 22953517) has the molecular formula C16H13Cl3N6O and a molecular weight of 411.68 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
PubChem CID22953517
Molecular FormulaC16H13Cl3N6O
Molecular Weight411.68 g/mol
Exact Mass410.02
IUPAC NameN-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
SMILESN#CN/C(=N/C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl)Nc1cccnc1
InChIInChI=1S/C16H13Cl3N6O/c17-16(18,19)14(24-13(26)11-5-2-1-3-6-11)25-15(22-10-20)23-12-7-4-8-21-9-12/h1-9,14H,(H,24,26)(H2,22,23,25)
InChIKeyUSNLQXVJCGGNOX-UHFFFAOYSA-N
XLogP3.05
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 74111202
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
CID 18770750
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide (CID 22953517) is N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide is N#CN/C(=N/C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl)Nc1cccnc1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide?
The InChIKey is USNLQXVJCGGNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N6O/c17-16(18,19)14(24-13(26)11-5-2-1-3-6-11)25-15(22-10-20)23-12-7-4-8-21-9-12/h1-9,14H,(H,24,26)(H2,22,23,25).
What are the key properties of N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide?
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide has a molecular weight of 411.68 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 22953517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).