4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide

C35H54N6O9 — CID 156882644

IUPAC4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide
SMILESCCCC(C)N1Cc2c(NC(=O)CCNCCOCCOCCOCCNC)cccc2C1=O.COc1cc(C=O)ccc1N.O=CNC=O
InChIInChI=1S/C25H42N4O5.C8H9NO2.C2H3NO2/c1-4-6-20(2)29-19-22-21(25(29)31)7-5-8-23(22)28-24(30)9-10-27-12-14-33-16-18-34-17-15-32-13-11-26-3;1-11-8-4-6(5-10)2-3-7(8)9;4-1-3-2-5/h5,7-8,20,26-27H,4,6,9-19H2,1-3H3,(H,28,30);2-5H,9H2,1H3;1-2H,(H,3,4,5)
InChIKeyMKIDEGOTGMYACX-UHFFFAOYSA-N
MW702.85 g/mol
LogP2.00
Rot. Bonds23

About 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide

4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide (PubChem CID 156882644) has the molecular formula C35H54N6O9 and a molecular weight of 702.85 g/mol. Its IUPAC name is 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide.

Molecular Properties

Compound Name4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide
PubChem CID156882644
Molecular FormulaC35H54N6O9
Molecular Weight702.85 g/mol
Exact Mass702.40
IUPAC Name4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide
SMILESCCCC(C)N1Cc2c(NC(=O)CCNCCOCCOCCOCCNC)cccc2C1=O.COc1cc(C=O)ccc1N.O=CNC=O
InChIInChI=1S/C25H42N4O5.C8H9NO2.C2H3NO2/c1-4-6-20(2)29-19-22-21(25(29)31)7-5-8-23(22)28-24(30)9-10-27-12-14-33-16-18-34-17-15-32-13-11-26-3;1-11-8-4-6(5-10)2-3-7(8)9;4-1-3-2-5/h5,7-8,20,26-27H,4,6,9-19H2,1-3H3,(H,28,30);2-5H,9H2,1H3;1-2H,(H,3,4,5)
InChIKeyMKIDEGOTGMYACX-UHFFFAOYSA-N
XLogP2.00
TPSA199.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
CID 166714864
4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
CID 170590672
4-amino-2-(1-methoxypropan-2-yl)-3H-isoindol-1-one
CID 67972939
N-methyl-5-oxo-2-[3-oxo-7-(propanoylamino)-1H-isoindol-2-yl]pentanamide
CID 168945434
tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
CID 166715058
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-nitrosoethoxy)ethylamino]propanamide
CID 156883078
3-[2-[2-[2-[[(Z)-2-amino-2-(4-aminophenyl)ethenyl]amino]ethoxy]ethoxy]ethoxy]propanamide;N-formyl-4-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 156883005
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
N-(2-amino-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867086
4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921268

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide?
The IUPAC name of 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide (CID 156882644) is 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide.
What is the SMILES notation for 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide?
The canonical SMILES for 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide is CCCC(C)N1Cc2c(NC(=O)CCNCCOCCOCCOCCNC)cccc2C1=O.COc1cc(C=O)ccc1N.O=CNC=O.
What is the InChIKey of 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide?
The InChIKey is MKIDEGOTGMYACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5.C8H9NO2.C2H3NO2/c1-4-6-20(2)29-19-22-21(25(29)31)7-5-8-23(22)28-24(30)9-10-27-12-14-33-16-18-34-17-15-32-13-11-26-3;1-11-8-4-6(5-10)2-3-7(8)9;4-1-3-2-5/h5,7-8,20,26-27H,4,6,9-19H2,1-3H3,(H,28,30);2-5H,9H2,1H3;1-2H,(H,3,4,5).
What are the key properties of 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide?
4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide has a molecular weight of 702.85 g/mol, XLogP of 2.00, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide is sourced from PubChem (CID 156882644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).