2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde

C21H26N2O3 — CID 89337275

IUPAC2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(/C=C\Nc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C21H26N2O3/c1-23(2)13-4-14-26-20-9-6-19(7-10-20)22-12-11-17-15-21(25-3)8-5-18(17)16-24/h5-12,15-16,22H,4,13-14H2,1-3H3/b12-11-
InChIKeyVMFPFIKJQHCRBW-QXMHVHEDSA-N
MW354.45 g/mol
LogP3.92
Rot. Bonds10

About 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde

2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde (PubChem CID 89337275) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde
PubChem CID89337275
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(/C=C\Nc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C21H26N2O3/c1-23(2)13-4-14-26-20-9-6-19(7-10-20)22-12-11-17-15-21(25-3)8-5-18(17)16-24/h5-12,15-16,22H,4,13-14H2,1-3H3/b12-11-
InChIKeyVMFPFIKJQHCRBW-QXMHVHEDSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
4-hydroxy-2-[(Z)-2-(4-methoxyanilino)ethenyl]benzaldehyde
CID 89337274
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10316180
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984228

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde (CID 89337275) is 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde is COc1ccc(C=O)c(/C=C\Nc2ccc(OCCCN(C)C)cc2)c1.
What is the InChIKey of 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde?
The InChIKey is VMFPFIKJQHCRBW-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-23(2)13-4-14-26-20-9-6-19(7-10-20)22-12-11-17-15-21(25-3)8-5-18(17)16-24/h5-12,15-16,22H,4,13-14H2,1-3H3/b12-11-.
What are the key properties of 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde?
2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde has a molecular weight of 354.45 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 89337275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).