3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide

C17H15Cl3N6O — CID 85331489

IUPAC3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-2-5-12(18)8-11)26-16(23-10-21)24-13-6-3-7-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)
InChIKeyZRYMZYJAOOWFPI-UHFFFAOYSA-N
MW425.71 g/mol
LogP3.52
Rot. Bonds5

About 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide

3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide (PubChem CID 85331489) has the molecular formula C17H15Cl3N6O and a molecular weight of 425.71 g/mol. Its IUPAC name is 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
PubChem CID85331489
Molecular FormulaC17H15Cl3N6O
Molecular Weight425.71 g/mol
Exact Mass424.04
IUPAC Name3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-2-5-12(18)8-11)26-16(23-10-21)24-13-6-3-7-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)
InChIKeyZRYMZYJAOOWFPI-UHFFFAOYSA-N
XLogP3.52
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.52
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-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 21241239
3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 22771084
3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide
CID 22771083
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 74002893
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide (CID 85331489) is 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide is CC(Cl)(Cl)C(N=C(NC#N)Nc1cccnc1)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?
The InChIKey is ZRYMZYJAOOWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-2-5-12(18)8-11)26-16(23-10-21)24-13-6-3-7-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26).
What are the key properties of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide has a molecular weight of 425.71 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 85331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).