2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide

C23H25N3O5 — CID 108537943

IUPAC2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NCCNC(=O)c3ccc(C)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-15-4-6-16(7-5-15)20(27)24-10-11-25-21(28)17-8-9-18-19(14-17)23(30)26(22(18)29)12-3-13-31-2/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIJFDPFKSOMTKED-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.79
Rot. Bonds9

About 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide

2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108537943) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108537943
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NCCNC(=O)c3ccc(C)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-15-4-6-16(7-5-15)20(27)24-10-11-25-21(28)17-8-9-18-19(14-17)23(30)26(22(18)29)12-3-13-31-2/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIJFDPFKSOMTKED-UHFFFAOYSA-N
XLogP1.79
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
N-(2-benzylsulfanylethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470310
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470489
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470488
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
N-(cyclohex-3-en-1-ylmethyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 48875108
tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916927

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 108537943) is 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)NCCNC(=O)c3ccc(C)cc3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IJFDPFKSOMTKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-4-6-16(7-5-15)20(27)24-10-11-25-21(28)17-8-9-18-19(14-17)23(30)26(22(18)29)12-3-13-31-2/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).