4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide

C19H21ClN6O2 — CID 18770658

IUPAC4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N(O)/C(=N/c1cccnc1)NC#N
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26(28)18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17,28H,1-3H3,(H,23,24)(H,25,27)
InChIKeyZSYVYVXBAYPQSP-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide

4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide (PubChem CID 18770658) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide
PubChem CID18770658
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N(O)/C(=N/c1cccnc1)NC#N
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26(28)18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17,28H,1-3H3,(H,23,24)(H,25,27)
InChIKeyZSYVYVXBAYPQSP-UHFFFAOYSA-N
XLogP3.29
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.29
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': 'het-C-het_not_in_ring', '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-[(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]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
CID 11292036
N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
CID 87796849
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 10135717

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide (CID 18770658) is 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N(O)/C(=N/c1cccnc1)NC#N.
What is the InChIKey of 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide?
The InChIKey is ZSYVYVXBAYPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2,3)17(25-16(27)13-6-8-14(20)9-7-13)26(28)18(23-12-21)24-15-5-4-10-22-11-15/h4-11,17,28H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide?
4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide has a molecular weight of 400.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 18770658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).