ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate

C17H22N4O5 — CID 108889674

IUPACethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate
SMILESCCOC(=O)N(CCN)C(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N4O5/c1-2-26-17(25)21(11-8-18)16(24)19-9-5-10-20-14(22)12-6-3-4-7-13(12)15(20)23/h3-4,6-7H,2,5,8-11,18H2,1H3,(H,19,24)
InChIKeyUIVSQGVWSKGCGC-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.80
Rot. Bonds7

About ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate

ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate (PubChem CID 108889674) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate
PubChem CID108889674
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nameethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate
SMILESCCOC(=O)N(CCN)C(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22N4O5/c1-2-26-17(25)21(11-8-18)16(24)19-9-5-10-20-14(22)12-6-3-4-7-13(12)15(20)23/h3-4,6-7H,2,5,8-11,18H2,1H3,(H,19,24)
InChIKeyUIVSQGVWSKGCGC-UHFFFAOYSA-N
XLogP0.80
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,1-bis(2-methoxyethyl)urea
CID 108889531
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea
CID 108889606
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
1-cyclohexyl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylurea
CID 108889348
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
methyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-methylcarbamate
CID 170984962

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate?
The IUPAC name of ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate (CID 108889674) is ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate?
The canonical SMILES for ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate is CCOC(=O)N(CCN)C(=O)NCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate?
The InChIKey is UIVSQGVWSKGCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-2-26-17(25)21(11-8-18)16(24)19-9-5-10-20-14(22)12-6-3-4-7-13(12)15(20)23/h3-4,6-7H,2,5,8-11,18H2,1H3,(H,19,24).
What are the key properties of ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate?
ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate has a molecular weight of 362.39 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate is sourced from PubChem (CID 108889674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).