2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde

C23H23ClN2O2 — CID 89350842

IUPAC2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde
SMILESCc1ccc(Nc2ccc(C3CN(C=O)CCO3)c3c(C)cccc23)cc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-15-6-7-17(12-20(15)24)25-21-9-8-19(22-13-26(14-27)10-11-28-22)23-16(2)4-3-5-18(21)23/h3-9,12,14,22,25H,10-11,13H2,1-2H3
InChIKeyRMRFEIIRYYJEPX-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.38
Rot. Bonds4

About 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde

2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde (PubChem CID 89350842) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde
PubChem CID89350842
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde
SMILESCc1ccc(Nc2ccc(C3CN(C=O)CCO3)c3c(C)cccc23)cc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-15-6-7-17(12-20(15)24)25-21-9-8-19(22-13-26(14-27)10-11-28-22)23-16(2)4-3-5-18(21)23/h3-9,12,14,22,25H,10-11,13H2,1-2H3
InChIKeyRMRFEIIRYYJEPX-UHFFFAOYSA-N
XLogP5.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde (CID 89350842) is 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde is Cc1ccc(Nc2ccc(C3CN(C=O)CCO3)c3c(C)cccc23)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde?
The InChIKey is RMRFEIIRYYJEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-15-6-7-17(12-20(15)24)25-21-9-8-19(22-13-26(14-27)10-11-28-22)23-16(2)4-3-5-18(21)23/h3-9,12,14,22,25H,10-11,13H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde?
2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde has a molecular weight of 394.90 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylanilino)-8-methylnaphthalen-1-yl]morpholine-4-carbaldehyde is sourced from PubChem (CID 89350842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).