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

C21H29N3O6 — CID 110541249

IUPAC3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C21H29N3O6/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22(12-14-29-2)13-15-30-3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyBSCSXPGPFJMVLK-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.46
Rot. Bonds13

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

3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110541249) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110541249
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C21H29N3O6/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22(12-14-29-2)13-15-30-3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyBSCSXPGPFJMVLK-UHFFFAOYSA-N
XLogP2.46
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541245
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541583
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541945
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
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
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
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110544304

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (CID 110541249) is 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CCOC)CCOC)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is BSCSXPGPFJMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22(12-14-29-2)13-15-30-3/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 419.48 g/mol, XLogP of 2.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110541249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).