3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal

C26H36N2O — CID 91531761

IUPAC3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal
SMILESCCCCN(CCCC)c1ccc(C(=CC=O)c2cccc(CN(C)C)c2)cc1
InChIInChI=1S/C26H36N2O/c1-5-7-17-28(18-8-6-2)25-14-12-23(13-15-25)26(16-19-29)24-11-9-10-22(20-24)21-27(3)4/h9-16,19-20H,5-8,17-18,21H2,1-4H3
InChIKeyYVOXZSBAMCKBJK-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.79
Rot. Bonds12

About 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal

3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal (PubChem CID 91531761) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal
PubChem CID91531761
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal
SMILESCCCCN(CCCC)c1ccc(C(=CC=O)c2cccc(CN(C)C)c2)cc1
InChIInChI=1S/C26H36N2O/c1-5-7-17-28(18-8-6-2)25-14-12-23(13-15-25)26(16-19-29)24-11-9-10-22(20-24)21-27(3)4/h9-16,19-20H,5-8,17-18,21H2,1-4H3
InChIKeyYVOXZSBAMCKBJK-UHFFFAOYSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal?
The IUPAC name of 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal (CID 91531761) is 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal is CCCCN(CCCC)c1ccc(C(=CC=O)c2cccc(CN(C)C)c2)cc1.
What is the InChIKey of 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal?
The InChIKey is YVOXZSBAMCKBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-5-7-17-28(18-8-6-2)25-14-12-23(13-15-25)26(16-19-29)24-11-9-10-22(20-24)21-27(3)4/h9-16,19-20H,5-8,17-18,21H2,1-4H3.
What are the key properties of 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal?
3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal has a molecular weight of 392.59 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dibutylamino)phenyl]-3-[3-[(dimethylamino)methyl]phenyl]prop-2-enal is sourced from PubChem (CID 91531761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).