N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C20H28N4O5 — CID 108571981

IUPACN-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H28N4O5/c1-4-23(5-2)20(28)22-10-9-21-17(25)14-7-8-15-16(13-14)19(27)24(18(15)26)11-6-12-29-3/h7-8,13H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyKDIMNHKCFDHCAG-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.10
Rot. Bonds10

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

N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108571981) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108571981
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H28N4O5/c1-4-23(5-2)20(28)22-10-9-21-17(25)14-7-8-15-16(13-14)19(27)24(18(15)26)11-6-12-29-3/h7-8,13H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyKDIMNHKCFDHCAG-UHFFFAOYSA-N
XLogP1.10
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.10
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-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
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
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-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 39730897
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
CID 9205419

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 108571981) is N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is CCN(CC)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O.
What is the InChIKey of N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is KDIMNHKCFDHCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-4-23(5-2)20(28)22-10-9-21-17(25)14-7-8-15-16(13-14)19(27)24(18(15)26)11-6-12-29-3/h7-8,13H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,28).
What are the key properties of N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).