2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide

C24H25N3O4 — CID 108571808

IUPAC2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(C(=O)NCCNC(=O)/C=C/c3ccccc3)cc2C1=O
InChIInChI=1S/C24H25N3O4/c1-16(2)15-27-23(30)19-10-9-18(14-20(19)24(27)31)22(29)26-13-12-25-21(28)11-8-17-6-4-3-5-7-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,28)(H,26,29)/b11-8+
InChIKeyUACXODAWNMRZBD-DHZHZOJOSA-N
MW419.48 g/mol
LogP2.50
Rot. Bonds8

About 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide

2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide (PubChem CID 108571808) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
PubChem CID108571808
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
SMILESCC(C)CN1C(=O)c2ccc(C(=O)NCCNC(=O)/C=C/c3ccccc3)cc2C1=O
InChIInChI=1S/C24H25N3O4/c1-16(2)15-27-23(30)19-10-9-18(14-20(19)24(27)31)22(29)26-13-12-25-21(28)11-8-17-6-4-3-5-7-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,28)(H,26,29)/b11-8+
InChIKeyUACXODAWNMRZBD-DHZHZOJOSA-N
XLogP2.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108540249
N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9321369
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108571848
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540227
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571729
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571775
N-[2-[(3-hydroxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540233
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide (CID 108571808) is 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide is CC(C)CN1C(=O)c2ccc(C(=O)NCCNC(=O)/C=C/c3ccccc3)cc2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide?
The InChIKey is UACXODAWNMRZBD-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(2)15-27-23(30)19-10-9-18(14-20(19)24(27)31)22(29)26-13-12-25-21(28)11-8-17-6-4-3-5-7-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,28)(H,26,29)/b11-8+.
What are the key properties of 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide?
2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 108571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).