3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

C22H32N2O5 — CID 110549163

IUPAC3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C22H32N2O5/c1-16-7-8-18(15-17(16)2)19-20(23(10-13-28-4)11-14-29-5)22(26)24(21(19)25)9-6-12-27-3/h7-8,15H,6,9-14H2,1-5H3
InChIKeyRQHUDSQCXTYXLG-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.01
Rot. Bonds12

About 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110549163) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110549163
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C22H32N2O5/c1-16-7-8-18(15-17(16)2)19-20(23(10-13-28-4)11-14-29-5)22(26)24(21(19)25)9-6-12-27-3/h7-8,15H,6,9-14H2,1-5H3
InChIKeyRQHUDSQCXTYXLG-UHFFFAOYSA-N
XLogP2.01
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenyl)-4-hydroxy-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110584336
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549160
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
3-[bis(2-methoxyethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550673
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110570159
3-[bis(2-methoxyethyl)amino]-1-(3-ethoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577145
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110578502

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110549163) is 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CCOC)CCOC)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is RQHUDSQCXTYXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-16-7-8-18(15-17(16)2)19-20(23(10-13-28-4)11-14-29-5)22(26)24(21(19)25)9-6-12-27-3/h7-8,15H,6,9-14H2,1-5H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).