4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide

C18H22ClN5O2 — CID 87797173

IUPAC4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(/N=C(\NO)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2/c1-18(2,3)16(22-15(25)12-6-8-13(19)9-7-12)23-17(24-26)21-14-5-4-10-20-11-14/h4-11,16,26H,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyMXTXDDDWXYCAPK-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.28
Rot. Bonds4

About 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide

4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 87797173) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
PubChem CID87797173
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(/N=C(\NO)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2/c1-18(2,3)16(22-15(25)12-6-8-13(19)9-7-12)23-17(24-26)21-14-5-4-10-20-11-14/h4-11,16,26H,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyMXTXDDDWXYCAPK-UHFFFAOYSA-N
XLogP3.28
TPSA98.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[[(methoxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 73462619
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]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
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-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
CID 10184350
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide
CID 90970045
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide (CID 87797173) is 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide is CC(C)(C)C(/N=C(\NO)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is MXTXDDDWXYCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-18(2,3)16(22-15(25)12-6-8-13(19)9-7-12)23-17(24-26)21-14-5-4-10-20-11-14/h4-11,16,26H,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide?
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 375.86 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 87797173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).