3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C30H40N4O4 — CID 170003163

IUPAC3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESC=C/C(=C\C=C(/C)CN1CCCCCCC1)CNc1cccc(C(=O)N(C=O)C2CCC(=O)NC2=O)c1C
InChIInChI=1S/C30H40N4O4/c1-4-24(14-13-22(2)20-33-17-8-6-5-7-9-18-33)19-31-26-12-10-11-25(23(26)3)30(38)34(21-35)27-15-16-28(36)32-29(27)37/h4,10-14,21,27,31H,1,5-9,15-20H2,2-3H3,(H,32,36,37)/b22-13+,24-14+
InChIKeyHQIAPBKASDVSHL-ANGVJMTBSA-N
MW520.67 g/mol
LogP4.14
Rot. Bonds10

About 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 170003163) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
PubChem CID170003163
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESC=C/C(=C\C=C(/C)CN1CCCCCCC1)CNc1cccc(C(=O)N(C=O)C2CCC(=O)NC2=O)c1C
InChIInChI=1S/C30H40N4O4/c1-4-24(14-13-22(2)20-33-17-8-6-5-7-9-18-33)19-31-26-12-10-11-25(23(26)3)30(38)34(21-35)27-15-16-28(36)32-29(27)37/h4,10-14,21,27,31H,1,5-9,15-20H2,2-3H3,(H,32,36,37)/b22-13+,24-14+
InChIKeyHQIAPBKASDVSHL-ANGVJMTBSA-N
XLogP4.14
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170384418
N-(2,6-dioxopiperidin-3-yl)-3-[[(2E,4E)-2-ethenyl-6-hydroxy-5-methylhexa-2,4-dienyl]amino]-2-formylbenzohydrazide
CID 170001226
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,3-dimethylbenzamide;ethane
CID 163374446
N-(2,6-dioxopiperidin-3-yl)-3-fluoro-N-formyl-2-methylbenzamide
CID 154690274
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 145229590
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,4-dimethylbenzamide;ethane
CID 170953386
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[2-(oct-7-ynylamino)-2-oxoethoxy]benzamide
CID 168946490
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide
CID 130312159
3-[(cyclopropanecarbonylamino)methyl]-N-(2,6-dioxopiperidin-3-yl)-2-methyl-N-prop-2-enylbenzamide
CID 143339529
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-(2-oxoethoxy)benzamide
CID 145256134
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-propan-2-ylbenzamide;N-(2,6-dioxopiperidin-3-yl)-N-[(2-methyl-6-propan-2-ylphenyl)methyl]formamide
CID 162438893
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-3-(5-oxopentylamino)benzamide;methanol
CID 154690124

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 170003163) is 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is C=C/C(=C\C=C(/C)CN1CCCCCCC1)CNc1cccc(C(=O)N(C=O)C2CCC(=O)NC2=O)c1C.
What is the InChIKey of 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is HQIAPBKASDVSHL-ANGVJMTBSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-4-24(14-13-22(2)20-33-17-8-6-5-7-9-18-33)19-31-26-12-10-11-25(23(26)3)30(38)34(21-35)27-15-16-28(36)32-29(27)37/h4,10-14,21,27,31H,1,5-9,15-20H2,2-3H3,(H,32,36,37)/b22-13+,24-14+.
What are the key properties of 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 520.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 170003163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).