N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide

C22H22N4O4 — CID 166426269

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C22H22N4O4/c23-10-13-1-3-14(4-2-13)11-24-20(28)15-5-6-16-12-26(22(30)17(16)9-15)18-7-8-19(27)25-21(18)29/h1-6,9,18H,7-8,10-12,23H2,(H,24,28)(H,25,27,29)
InChIKeyJCGJOYLVLUQTBX-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.84
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 166426269) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
PubChem CID166426269
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C22H22N4O4/c23-10-13-1-3-14(4-2-13)11-24-20(28)15-5-6-16-12-26(22(30)17(16)9-15)18-7-8-19(27)25-21(18)29/h1-6,9,18H,7-8,10-12,23H2,(H,24,28)(H,25,27,29)
InChIKeyJCGJOYLVLUQTBX-UHFFFAOYSA-N
XLogP0.84
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166425717
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 166425784
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-indazol-1-ylbenzamide
CID 167780032
3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
CID 166426036
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide (CID 166426269) is N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide is NCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is JCGJOYLVLUQTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c23-10-13-1-3-14(4-2-13)11-24-20(28)15-5-6-16-12-26(22(30)17(16)9-15)18-7-8-19(27)25-21(18)29/h1-6,9,18H,7-8,10-12,23H2,(H,24,28)(H,25,27,29).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 166426269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).