butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate

C18H23N3O5 — CID 108571865

IUPACbutyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O5/c1-3-4-11-26-18(25)20-10-9-19-15(22)12(2)21-16(23)13-7-5-6-8-14(13)17(21)24/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyTUZNXULHRGEZBC-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.31
Rot. Bonds8

About butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate

butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate (PubChem CID 108571865) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
PubChem CID108571865
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namebutyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O5/c1-3-4-11-26-18(25)20-10-9-19-15(22)12(2)21-16(23)13-7-5-6-8-14(13)17(21)24/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyTUZNXULHRGEZBC-UHFFFAOYSA-N
XLogP1.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.31
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

benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
CID 110495187
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108571848
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538910
4-(dimethylamino)-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 108540337

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The IUPAC name of butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate (CID 108571865) is butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate is CCCCOC(=O)NCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The InChIKey is TUZNXULHRGEZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-4-11-26-18(25)20-10-9-19-15(22)12(2)21-16(23)13-7-5-6-8-14(13)17(21)24/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate is sourced from PubChem (CID 108571865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).