3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C31H32ClN3O3 — CID 90785402

IUPAC3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1ccc(CCN(C)CCOc2ccc(/C=N\NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1C
InChIInChI=1S/C31H32ClN3O3/c1-21-8-9-23(18-22(21)2)14-15-35(3)16-17-38-30-13-11-25(26-6-4-5-7-27(26)30)20-33-34-31(37)24-10-12-29(36)28(32)19-24/h4-13,18-20,36H,14-17H2,1-3H3,(H,34,37)/b33-20-
InChIKeyRWTWJAYBJVQPFG-UCMJSZAQSA-N
MW530.07 g/mol
LogP6.13
Rot. Bonds10

About 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 90785402) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID90785402
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1ccc(CCN(C)CCOc2ccc(/C=N\NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1C
InChIInChI=1S/C31H32ClN3O3/c1-21-8-9-23(18-22(21)2)14-15-35(3)16-17-38-30-13-11-25(26-6-4-5-7-27(26)30)20-33-34-31(37)24-10-12-29(36)28(32)19-24/h4-13,18-20,36H,14-17H2,1-3H3,(H,34,37)/b33-20-
InChIKeyRWTWJAYBJVQPFG-UCMJSZAQSA-N
XLogP6.13
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
N-[(Z)-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-propylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91495796
3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513791
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 90785402) is 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is Cc1ccc(CCN(C)CCOc2ccc(/C=N\NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1C.
What is the InChIKey of 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is RWTWJAYBJVQPFG-UCMJSZAQSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-21-8-9-23(18-22(21)2)14-15-35(3)16-17-38-30-13-11-25(26-6-4-5-7-27(26)30)20-33-34-31(37)24-10-12-29(36)28(32)19-24/h4-13,18-20,36H,14-17H2,1-3H3,(H,34,37)/b33-20-.
What are the key properties of 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 530.07 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 90785402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).