N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

C23H21ClN3O2+ — CID 2406937

IUPACN-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N[N+]3=C(N)c4ccccc4C3)cc2)ccc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-12-19(10-11-21(15)24)29-14-16-6-8-17(9-7-16)23(28)26-27-13-18-4-2-3-5-20(18)22(27)25/h2-12,25H,13-14H2,1H3,(H,26,28)/p+1
InChIKeyIDJSLCDWTFGOMG-UHFFFAOYSA-O
MW406.89 g/mol
LogP3.80
Rot. Bonds5

About N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (PubChem CID 2406937) has the molecular formula C23H21ClN3O2+ and a molecular weight of 406.89 g/mol. Its IUPAC name is N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
PubChem CID2406937
Molecular FormulaC23H21ClN3O2+
Molecular Weight406.89 g/mol
Exact Mass406.13
IUPAC NameN-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N[N+]3=C(N)c4ccccc4C3)cc2)ccc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-12-19(10-11-21(15)24)29-14-16-6-8-17(9-7-16)23(28)26-27-13-18-4-2-3-5-20(18)22(27)25/h2-12,25H,13-14H2,1H3,(H,26,28)/p+1
InChIKeyIDJSLCDWTFGOMG-UHFFFAOYSA-O
XLogP3.80
TPSA67.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 7929973
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24658052
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991420
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The IUPAC name of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (CID 2406937) is N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is Cc1cc(OCc2ccc(C(=O)N[N+]3=C(N)c4ccccc4C3)cc2)ccc1Cl.
What is the InChIKey of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The InChIKey is IDJSLCDWTFGOMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-12-19(10-11-21(15)24)29-14-16-6-8-17(9-7-16)23(28)26-27-13-18-4-2-3-5-20(18)22(27)25/h2-12,25H,13-14H2,1H3,(H,26,28)/p+1.
What are the key properties of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide has a molecular weight of 406.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 2406937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).