3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione

C22H32N2O5 — CID 110556213

IUPAC3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C22H32N2O5/c1-5-6-7-12-24-21(25)19(17-8-10-18(29-4)11-9-17)20(22(24)26)23(13-15-27-2)14-16-28-3/h8-11H,5-7,12-16H2,1-4H3
InChIKeyKULWJFIWDCKFEZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.56
Rot. Bonds13

About 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110556213) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110556213
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C22H32N2O5/c1-5-6-7-12-24-21(25)19(17-8-10-18(29-4)11-9-17)20(22(24)26)23(13-15-27-2)14-16-28-3/h8-11H,5-7,12-16H2,1-4H3
InChIKeyKULWJFIWDCKFEZ-UHFFFAOYSA-N
XLogP2.56
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.56
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-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
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-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110543282
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
3-[bis(2-methoxyethyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569653
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576502
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
N-[4-[4-[bis(2-methoxyethyl)amino]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562772

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione (CID 110556213) is 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N(CCOC)CCOC)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is KULWJFIWDCKFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-6-7-12-24-21(25)19(17-8-10-18(29-4)11-9-17)20(22(24)26)23(13-15-27-2)14-16-28-3/h8-11H,5-7,12-16H2,1-4H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 2.56, 13 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-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110556213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).