4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide

C21H23ClN6O — CID 173218707

IUPAC4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide
SMILESCC(C)(CC=C/N=C(\NC#N)Nc1cccnc1)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O/c1-21(2,14-26-19(29)16-6-8-17(22)9-7-16)10-4-12-25-20(27-15-23)28-18-5-3-11-24-13-18/h3-9,11-13H,10,14H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyMOOHYRWOTCBYOJ-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.93
Rot. Bonds7

About 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide

4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide (PubChem CID 173218707) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide
PubChem CID173218707
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide
SMILESCC(C)(CC=C/N=C(\NC#N)Nc1cccnc1)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O/c1-21(2,14-26-19(29)16-6-8-17(22)9-7-16)10-4-12-25-20(27-15-23)28-18-5-3-11-24-13-18/h3-9,11-13H,10,14H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyMOOHYRWOTCBYOJ-UHFFFAOYSA-N
XLogP3.93
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.93
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'}

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Related Compounds

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
4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide
CID 87796974
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]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
CID 18770521
N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
CID 173218723
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide?
The IUPAC name of 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide (CID 173218707) is 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide is CC(C)(CC=C/N=C(\NC#N)Nc1cccnc1)CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide?
The InChIKey is MOOHYRWOTCBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-21(2,14-26-19(29)16-6-8-17(22)9-7-16)10-4-12-25-20(27-15-23)28-18-5-3-11-24-13-18/h3-9,11-13H,10,14H2,1-2H3,(H,26,29)(H2,25,27,28).
What are the key properties of 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide?
4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide is sourced from PubChem (CID 173218707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).