3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

C17H26N2O4 — CID 10496079

IUPAC3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OCCCN2CCN(C)CC2)c1OC
InChIInChI=1S/C17H26N2O4/c1-18-6-8-19(9-7-18)5-4-10-23-16-12-14(13-20)11-15(21-2)17(16)22-3/h11-13H,4-10H2,1-3H3
InChIKeyUQZGGMTVKQRIRM-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.53
Rot. Bonds8

About 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (PubChem CID 10496079) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
PubChem CID10496079
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OCCCN2CCN(C)CC2)c1OC
InChIInChI=1S/C17H26N2O4/c1-18-6-8-19(9-7-18)5-4-10-23-16-12-14(13-20)11-15(21-2)17(16)22-3/h11-13H,4-10H2,1-3H3
InChIKeyUQZGGMTVKQRIRM-UHFFFAOYSA-N
XLogP1.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]ethyl]-4-methylpiperazine
CID 11341288
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
CID 10711213
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1-methyl-4-[2-[(3,4,5-trimethoxyphenyl)methoxy]ethyl]piperazine
CID 134105359
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
CID 87531019
1-[3-(2,6-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91276351
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The IUPAC name of 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (CID 10496079) is 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is COc1cc(C=O)cc(OCCCN2CCN(C)CC2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The InChIKey is UQZGGMTVKQRIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18-6-8-19(9-7-18)5-4-10-23-16-12-14(13-20)11-15(21-2)17(16)22-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde has a molecular weight of 322.41 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 10496079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).