2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione

C22H26N2O4 — CID 18151772

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccc(CN(C)CCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-23(15-16-10-11-19(27-2)20(14-16)28-3)12-6-7-13-24-21(25)17-8-4-5-9-18(17)22(24)26/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3
InChIKeyIPFNZCLTIJIBOC-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.21
Rot. Bonds9

About 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione

2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione (PubChem CID 18151772) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
PubChem CID18151772
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccc(CN(C)CCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H26N2O4/c1-23(15-16-10-11-19(27-2)20(14-16)28-3)12-6-7-13-24-21(25)17-8-4-5-9-18(17)22(24)26/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3
InChIKeyIPFNZCLTIJIBOC-UHFFFAOYSA-N
XLogP3.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
CID 54036285
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione (CID 18151772) is 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione is COc1ccc(CN(C)CCCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione?
The InChIKey is IPFNZCLTIJIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-23(15-16-10-11-19(27-2)20(14-16)28-3)12-6-7-13-24-21(25)17-8-4-5-9-18(17)22(24)26/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione?
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione has a molecular weight of 382.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18151772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).