4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C23H21N3O3 — CID 135446581

IUPAC4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)ccc1O
InChIInChI=1S/C23H21N3O3/c1-29-22-12-16(6-11-21(22)27)13-24-25-23(28)17-7-9-20(10-8-17)26-14-18-4-2-3-5-19(18)15-26/h2-13,27H,14-15H2,1H3,(H,25,28)/b24-13+
InChIKeyIJBUJHKWOKKJHZ-ZMOGYAJESA-N
MW387.44 g/mol
LogP3.68
Rot. Bonds5

About 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135446581) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID135446581
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)ccc1O
InChIInChI=1S/C23H21N3O3/c1-29-22-12-16(6-11-21(22)27)13-24-25-23(28)17-7-9-20(10-8-17)26-14-18-4-2-3-5-19(18)15-26/h2-13,27H,14-15H2,1H3,(H,25,28)/b24-13+
InChIKeyIJBUJHKWOKKJHZ-ZMOGYAJESA-N
XLogP3.68
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide
CID 5123231
4-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135781840
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 135551685
N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135560246
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-iodo-4-methoxybenzamide
CID 135559989

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 135446581) is 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)ccc1O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is IJBUJHKWOKKJHZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-22-12-16(6-11-21(22)27)13-24-25-23(28)17-7-9-20(10-8-17)26-14-18-4-2-3-5-19(18)15-26/h2-13,27H,14-15H2,1H3,(H,25,28)/b24-13+.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135446581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).