3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid

C19H28N2O7 — CID 2951012

IUPAC3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
SMILESCOc1cccc(C=O)c1OCCCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-18-9-11-19(12-10-18)8-3-4-13-22-17-15(14-20)6-5-7-16(17)21-2;3-1(4)2(5)6/h5-7,14H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZNWMLDZHZBEYLN-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.07
Rot. Bonds8

About 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid

3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid (PubChem CID 2951012) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
PubChem CID2951012
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
SMILESCOc1cccc(C=O)c1OCCCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-18-9-11-19(12-10-18)8-3-4-13-22-17-15(14-20)6-5-7-16(17)21-2;3-1(4)2(5)6/h5-7,14H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZNWMLDZHZBEYLN-UHFFFAOYSA-N
XLogP1.07
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(2,6-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91276351
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991877
2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
CID 88698344
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid?
The IUPAC name of 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid (CID 2951012) is 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid.
What is the SMILES notation for 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid?
The canonical SMILES for 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid is COc1cccc(C=O)c1OCCCCN1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid?
The InChIKey is ZNWMLDZHZBEYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C2H2O4/c1-18-9-11-19(12-10-18)8-3-4-13-22-17-15(14-20)6-5-7-16(17)21-2;3-1(4)2(5)6/h5-7,14H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid?
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid is sourced from PubChem (CID 2951012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).