butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate

C22H29N3O5 — CID 108568251

IUPACbutyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C22H29N3O5/c1-4-5-12-30-22(29)24-10-8-23(9-11-24)19(26)16-6-7-17-18(13-16)21(28)25(20(17)27)14-15(2)3/h6-7,13,15H,4-5,8-12,14H2,1-3H3
InChIKeyWINNVORDFAOCIC-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.63
Rot. Bonds6

About butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate

butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 108568251) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
PubChem CID108568251
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namebutyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C22H29N3O5/c1-4-5-12-30-22(29)24-10-8-23(9-11-24)19(26)16-6-7-17-18(13-16)21(28)25(20(17)27)14-15(2)3/h6-7,13,15H,4-5,8-12,14H2,1-3H3
InChIKeyWINNVORDFAOCIC-UHFFFAOYSA-N
XLogP2.63
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
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

5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519
prop-2-enyl N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]carbamate
CID 108564492
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate (CID 108568251) is butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1.
What is the InChIKey of butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is WINNVORDFAOCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-5-12-30-22(29)24-10-8-23(9-11-24)19(26)16-6-7-17-18(13-16)21(28)25(20(17)27)14-15(2)3/h6-7,13,15H,4-5,8-12,14H2,1-3H3.
What are the key properties of butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate?
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108568251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).