3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide

C27H30N2O3 — CID 10094227

IUPAC3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(C=O)cc3C)cc2)cc1CCCN(C)C
InChIInChI=1S/C27H30N2O3/c1-19-16-20(18-30)7-13-25(19)21-8-11-24(12-9-21)28-27(31)23-10-14-26(32-4)22(17-23)6-5-15-29(2)3/h7-14,16-18H,5-6,15H2,1-4H3,(H,28,31)
InChIKeyZTBUTAAOIRETCY-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.23
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide

3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide (PubChem CID 10094227) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide
PubChem CID10094227
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(C=O)cc3C)cc2)cc1CCCN(C)C
InChIInChI=1S/C27H30N2O3/c1-19-16-20(18-30)7-13-25(19)21-8-11-24(12-9-21)28-27(31)23-10-14-26(32-4)22(17-23)6-5-15-29(2)3/h7-14,16-18H,5-6,15H2,1-4H3,(H,28,31)
InChIKeyZTBUTAAOIRETCY-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide?
The IUPAC name of 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide (CID 10094227) is 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3ccc(C=O)cc3C)cc2)cc1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide?
The InChIKey is ZTBUTAAOIRETCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19-16-20(18-30)7-13-25(19)21-8-11-24(12-9-21)28-27(31)23-10-14-26(32-4)22(17-23)6-5-15-29(2)3/h7-14,16-18H,5-6,15H2,1-4H3,(H,28,31).
What are the key properties of 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide?
3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide has a molecular weight of 430.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 10094227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).