N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide

C22H30N4O4 — CID 170702070

IUPACN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
SMILESCCCN(CCCCNC(C)=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N4O4/c1-3-12-25(13-5-4-11-23-15(2)27)18-8-6-7-16-17(18)14-26(22(16)30)19-9-10-20(28)24-21(19)29/h6-8,19H,3-5,9-14H2,1-2H3,(H,23,27)(H,24,28,29)
InChIKeyHDGQGOINCDMASQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.58
Rot. Bonds9

About N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide (PubChem CID 170702070) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
PubChem CID170702070
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
SMILESCCCN(CCCCNC(C)=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H30N4O4/c1-3-12-25(13-5-4-11-23-15(2)27)18-8-6-7-16-17(18)14-26(22(16)30)19-9-10-20(28)24-21(19)29/h6-8,19H,3-5,9-14H2,1-2H3,(H,23,27)(H,24,28,29)
InChIKeyHDGQGOINCDMASQ-UHFFFAOYSA-N
XLogP1.58
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.58
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

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
CID 170701880
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
[2-methyl-4-[pentyl(propyl)amino]phenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 144926427
3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995384
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-(5-phenylpentyl)carbamic acid
CID 141341746
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
CID 175565696
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-[7-[[(1R,3R)-3-(aminomethyl)cyclopentyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701967
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide?
The IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide (CID 170702070) is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide.
What is the SMILES notation for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide?
The canonical SMILES for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide is CCCN(CCCCNC(C)=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide?
The InChIKey is HDGQGOINCDMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-12-25(13-5-4-11-23-15(2)27)18-8-6-7-16-17(18)14-26(22(16)30)19-9-10-20(28)24-21(19)29/h6-8,19H,3-5,9-14H2,1-2H3,(H,23,27)(H,24,28,29).
What are the key properties of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide?
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide is sourced from PubChem (CID 170702070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).