N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide

C19H20BrClN6O — CID 87796849

IUPACN-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccnc1Br)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20BrClN6O/c1-19(2,3)17(26-16(28)12-6-8-13(21)9-7-12)27-18(24-11-22)25-14-5-4-10-23-15(14)20/h4-10,17H,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyJXRVLNPWNRLCCS-UHFFFAOYSA-N
MW463.77 g/mol
LogP4.14
Rot. Bonds4

About N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide

N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide (PubChem CID 87796849) has the molecular formula C19H20BrClN6O and a molecular weight of 463.77 g/mol. Its IUPAC name is N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
PubChem CID87796849
Molecular FormulaC19H20BrClN6O
Molecular Weight463.77 g/mol
Exact Mass462.06
IUPAC NameN-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccnc1Br)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20BrClN6O/c1-19(2,3)17(26-16(28)12-6-8-13(21)9-7-12)27-18(24-11-22)25-14-5-4-10-23-15(14)20/h4-10,17H,1-3H3,(H,26,28)(H2,24,25,27)
InChIKeyJXRVLNPWNRLCCS-UHFFFAOYSA-N
XLogP4.14
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.77
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 10135717
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
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
N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
CID 18770750
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]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 74002893
4-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 22770907

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide (CID 87796849) is N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide is CC(C)(C)C(/N=C(\NC#N)Nc1cccnc1Br)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide?
The InChIKey is JXRVLNPWNRLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN6O/c1-19(2,3)17(26-16(28)12-6-8-13(21)9-7-12)27-18(24-11-22)25-14-5-4-10-23-15(14)20/h4-10,17H,1-3H3,(H,26,28)(H2,24,25,27).
What are the key properties of N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide?
N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide has a molecular weight of 463.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide is sourced from PubChem (CID 87796849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).