2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione

C23H26N2O3 — CID 18088542

IUPAC2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
SMILESCOc1ccc(CN(CCCCN2C(=O)c3ccccc3C2=O)C2CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-28-19-12-8-17(9-13-19)16-24(18-10-11-18)14-4-5-15-25-22(26)20-6-2-3-7-21(20)23(25)27/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3
InChIKeyZRLJDYQQQIKYHH-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione

2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione (PubChem CID 18088542) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
PubChem CID18088542
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
SMILESCOc1ccc(CN(CCCCN2C(=O)c3ccccc3C2=O)C2CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-28-19-12-8-17(9-13-19)16-24(18-10-11-18)14-4-5-15-25-22(26)20-6-2-3-7-21(20)23(25)27/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3
InChIKeyZRLJDYQQQIKYHH-UHFFFAOYSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]isoindole-1,3-dione
CID 18271977
N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 3891356
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
CID 118729056
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 51206691
N-cyclopropyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 55388015
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
N-(1-cyclopropylethyl)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 42945913
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione (CID 18088542) is 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione is COc1ccc(CN(CCCCN2C(=O)c3ccccc3C2=O)C2CC2)cc1.
What is the InChIKey of 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione?
The InChIKey is ZRLJDYQQQIKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-19-12-8-17(9-13-19)16-24(18-10-11-18)14-4-5-15-25-22(26)20-6-2-3-7-21(20)23(25)27/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3.
What are the key properties of 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione?
2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione has a molecular weight of 378.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18088542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).