3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C23H22ClN3O3 — CID 10928006

IUPAC3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(C)(C)C(=O)Nc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-23(2,3)22(30)26-19-10-8-15(16-6-4-5-7-17(16)19)13-25-27-21(29)14-9-11-20(28)18(24)12-14/h4-13,28H,1-3H3,(H,26,30)(H,27,29)/b25-13+
InChIKeyPTQLKQPZMIUUAS-DHRITJCHSA-N
MW423.90 g/mol
LogP4.95
Rot. Bonds4

About 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 10928006) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID10928006
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(C)(C)C(=O)Nc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-23(2,3)22(30)26-19-10-8-15(16-6-4-5-7-17(16)19)13-25-27-21(29)14-9-11-20(28)18(24)12-14/h4-13,28H,1-3H3,(H,26,30)(H,27,29)/b25-13+
InChIKeyPTQLKQPZMIUUAS-DHRITJCHSA-N
XLogP4.95
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 10928006) is 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CC(C)(C)C(=O)Nc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is PTQLKQPZMIUUAS-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-23(2,3)22(30)26-19-10-8-15(16-6-4-5-7-17(16)19)13-25-27-21(29)14-9-11-20(28)18(24)12-14/h4-13,28H,1-3H3,(H,26,30)(H,27,29)/b25-13+.
What are the key properties of 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 423.90 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-(2,2-dimethylpropanoylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 10928006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).