2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione

C21H22N2O2 — CID 112809038

IUPAC2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCNC(c1ccccc1)C1CC1
InChIInChI=1S/C21H22N2O2/c24-20-17-9-4-5-10-18(17)21(25)23(20)14-6-13-22-19(16-11-12-16)15-7-2-1-3-8-15/h1-5,7-10,16,19,22H,6,11-14H2
InChIKeyCQCUHTWFDLBIQV-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.41
Rot. Bonds7

About 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione

2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione (PubChem CID 112809038) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione
PubChem CID112809038
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCNC(c1ccccc1)C1CC1
InChIInChI=1S/C21H22N2O2/c24-20-17-9-4-5-10-18(17)21(25)23(20)14-6-13-22-19(16-11-12-16)15-7-2-1-3-8-15/h1-5,7-10,16,19,22H,6,11-14H2
InChIKeyCQCUHTWFDLBIQV-UHFFFAOYSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[cyclopropyl(phenyl)methyl]amino]butanoic acid
CID 61312384
3-cyclopropyl-N-[cyclopropyl(phenyl)methyl]propan-1-amine
CID 115898654
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
N-[cyclopropyl(phenyl)methyl]-7-methyloctan-1-amine
CID 63421172
N-[cyclohexyl(phenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020638
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
3-butoxy-N-[cyclopropyl(phenyl)methyl]propan-1-amine
CID 115898221
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
N-[cyclopropyl(phenyl)methyl]-3-ethenoxypropan-1-amine
CID 61312376
4-[[cyclohexyl(phenyl)methyl]amino]butanoic acid
CID 60782540

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione (CID 112809038) is 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCNC(c1ccccc1)C1CC1.
What is the InChIKey of 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione?
The InChIKey is CQCUHTWFDLBIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-17-9-4-5-10-18(17)21(25)23(20)14-6-13-22-19(16-11-12-16)15-7-2-1-3-8-15/h1-5,7-10,16,19,22H,6,11-14H2.
What are the key properties of 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione?
2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[cyclopropyl(phenyl)methyl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 112809038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).