2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide

C27H34N4O3 — CID 55841100

IUPAC2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(CN4CCN(CC)CC4)cc3)cc2C1=O
InChIInChI=1S/C27H34N4O3/c1-3-5-12-31-26(33)23-11-10-22(17-24(23)27(31)34)25(32)28-18-20-6-8-21(9-7-20)19-30-15-13-29(4-2)14-16-30/h6-11,17H,3-5,12-16,18-19H2,1-2H3,(H,28,32)
InChIKeyZLWHQSUMGRJQHB-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.15
Rot. Bonds9

About 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55841100) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID55841100
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(CN4CCN(CC)CC4)cc3)cc2C1=O
InChIInChI=1S/C27H34N4O3/c1-3-5-12-31-26(33)23-11-10-22(17-24(23)27(31)34)25(32)28-18-20-6-8-21(9-7-20)19-30-15-13-29(4-2)14-16-30/h6-11,17H,3-5,12-16,18-19H2,1-2H3,(H,28,32)
InChIKeyZLWHQSUMGRJQHB-UHFFFAOYSA-N
XLogP3.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide with MolForge

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Related Compounds

2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 56555119
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide
CID 27863996
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
2-butyl-N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9480685
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide (CID 55841100) is 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCc3ccc(CN4CCN(CC)CC4)cc3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZLWHQSUMGRJQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-5-12-31-26(33)23-11-10-22(17-24(23)27(31)34)25(32)28-18-20-6-8-21(9-7-20)19-30-15-13-29(4-2)14-16-30/h6-11,17H,3-5,12-16,18-19H2,1-2H3,(H,28,32).
What are the key properties of 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55841100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).