2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C24H20ClN3O2 — CID 1283219

IUPAC2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c(O)ccc3ccccc23)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c1-15-7-8-16(2)28(15)18-10-11-20(22(25)13-18)24(30)27-26-14-21-19-6-4-3-5-17(19)9-12-23(21)29/h3-14,29H,1-2H3,(H,27,30)
InChIKeySHGAUMMFUURYRT-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.37
Rot. Bonds4

About 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 1283219) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID1283219
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c(O)ccc3ccccc23)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c1-15-7-8-16(2)28(15)18-10-11-20(22(25)13-18)24(30)27-26-14-21-19-6-4-3-5-17(19)9-12-23(21)29/h3-14,29H,1-2H3,(H,27,30)
InChIKeySHGAUMMFUURYRT-UHFFFAOYSA-N
XLogP5.37
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135683927
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137064962
2,4-dihydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135688483
3-chloro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methylbenzamide
CID 137122870
4-bromo-2-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136759632
2-amino-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135770382
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide
CID 135529622
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
5-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methoxybenzamide
CID 137227559
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 1283219) is 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NN=Cc2c(O)ccc3ccccc23)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is SHGAUMMFUURYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-15-7-8-16(2)28(15)18-10-11-20(22(25)13-18)24(30)27-26-14-21-19-6-4-3-5-17(19)9-12-23(21)29/h3-14,29H,1-2H3,(H,27,30).
What are the key properties of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 417.90 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 1283219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).