2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide

C24H22ClN3O — CID 2249500

IUPAC2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
SMILESCc1cc2c(cc1C)CN(c1ccc(C=NNC(=O)c3ccccc3Cl)cc1)C2
InChIInChI=1S/C24H22ClN3O/c1-16-11-19-14-28(15-20(19)12-17(16)2)21-9-7-18(8-10-21)13-26-27-24(29)22-5-3-4-6-23(22)25/h3-13H,14-15H2,1-2H3,(H,27,29)
InChIKeyUDOKOBBCYXYAIO-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.24
Rot. Bonds4

About 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide

2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide (PubChem CID 2249500) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
PubChem CID2249500
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
SMILESCc1cc2c(cc1C)CN(c1ccc(C=NNC(=O)c3ccccc3Cl)cc1)C2
InChIInChI=1S/C24H22ClN3O/c1-16-11-19-14-28(15-20(19)12-17(16)2)21-9-7-18(8-10-21)13-26-27-24(29)22-5-3-4-6-23(22)25/h3-13H,14-15H2,1-2H3,(H,27,29)
InChIKeyUDOKOBBCYXYAIO-UHFFFAOYSA-N
XLogP5.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314
3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6895959
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
CID 6872466
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
4-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135781840
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
2-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5396825
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide (CID 2249500) is 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide is Cc1cc2c(cc1C)CN(c1ccc(C=NNC(=O)c3ccccc3Cl)cc1)C2.
What is the InChIKey of 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide?
The InChIKey is UDOKOBBCYXYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-16-11-19-14-28(15-20(19)12-17(16)2)21-9-7-18(8-10-21)13-26-27-24(29)22-5-3-4-6-23(22)25/h3-13H,14-15H2,1-2H3,(H,27,29).
What are the key properties of 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide?
2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide has a molecular weight of 403.91 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 2249500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).