3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide

C29H30N4O3 — CID 60510389

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)CC1
InChIInChI=1S/C29H30N4O3/c1-2-31-14-16-32(17-15-31)19-21-10-12-24(13-11-21)30-27(34)23-7-5-6-22(18-23)20-33-28(35)25-8-3-4-9-26(25)29(33)36/h3-13,18H,2,14-17,19-20H2,1H3,(H,30,34)
InChIKeyTVHYMBGGOYNWRJ-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.87
Rot. Bonds7

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide

3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 60510389) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID60510389
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)CC1
InChIInChI=1S/C29H30N4O3/c1-2-31-14-16-32(17-15-31)19-21-10-12-24(13-11-21)30-27(34)23-7-5-6-22(18-23)20-33-28(35)25-8-3-4-9-26(25)29(33)36/h3-13,18H,2,14-17,19-20H2,1H3,(H,30,34)
InChIKeyTVHYMBGGOYNWRJ-UHFFFAOYSA-N
XLogP3.87
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34453463
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 55778199
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
CID 60510762
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
3-(cyclopropylcarbamoylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 55911957
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(tetrazol-1-yl)benzamide
CID 55930735
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 7774642
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide (CID 60510389) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)CC1.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is TVHYMBGGOYNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-2-31-14-16-32(17-15-31)19-21-10-12-24(13-11-21)30-27(34)23-7-5-6-22(18-23)20-33-28(35)25-8-3-4-9-26(25)29(33)36/h3-13,18H,2,14-17,19-20H2,1H3,(H,30,34).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide?
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 482.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 60510389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).