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

C23H33ClN2O5 — CID 110570159

IUPAC3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C23H33ClN2O5/c1-4-5-14-31-15-6-11-26-22(27)20(18-7-9-19(24)10-8-18)21(23(26)28)25(12-16-29-2)13-17-30-3/h7-10H,4-6,11-17H2,1-3H3
InChIKeyHCHKVXOLHRGVKO-UHFFFAOYSA-N
MW452.98 g/mol
LogP3.22
Rot. Bonds15

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

3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione (PubChem CID 110570159) has the molecular formula C23H33ClN2O5 and a molecular weight of 452.98 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione
PubChem CID110570159
Molecular FormulaC23H33ClN2O5
Molecular Weight452.98 g/mol
Exact Mass452.21
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C23H33ClN2O5/c1-4-5-14-31-15-6-11-26-22(27)20(18-7-9-19(24)10-8-18)21(23(26)28)25(12-16-29-2)13-17-30-3/h7-10H,4-6,11-17H2,1-3H3
InChIKeyHCHKVXOLHRGVKO-UHFFFAOYSA-N
XLogP3.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.22
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-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569653
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213
3-[bis(2-methoxyethyl)amino]-1-(3-ethoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577145
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
CID 110570082
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110543282
3-[bis(2-methoxyethyl)amino]-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572010

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione (CID 110570159) is 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N(CCOC)CCOC)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione?
The InChIKey is HCHKVXOLHRGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O5/c1-4-5-14-31-15-6-11-26-22(27)20(18-7-9-19(24)10-8-18)21(23(26)28)25(12-16-29-2)13-17-30-3/h7-10H,4-6,11-17H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione has a molecular weight of 452.98 g/mol, XLogP of 3.22, 15 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]-1-(3-butoxypropyl)-4-(4-chlorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).