2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione

C23H33N5O2 — CID 21084381

IUPAC2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione
SMILESCCCN(CCC)CCCCN1C(=O)c2ccc(CNCc3ncc[nH]3)cc2C1=O
InChIInChI=1S/C23H33N5O2/c1-3-11-27(12-4-2)13-5-6-14-28-22(29)19-8-7-18(15-20(19)23(28)30)16-24-17-21-25-9-10-26-21/h7-10,15,24H,3-6,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyDEOVXMNDXXAMJK-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.20
Rot. Bonds13

About 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione

2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione (PubChem CID 21084381) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione
PubChem CID21084381
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione
SMILESCCCN(CCC)CCCCN1C(=O)c2ccc(CNCc3ncc[nH]3)cc2C1=O
InChIInChI=1S/C23H33N5O2/c1-3-11-27(12-4-2)13-5-6-14-28-22(29)19-8-7-18(15-20(19)23(28)30)16-24-17-21-25-9-10-26-21/h7-10,15,24H,3-6,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyDEOVXMNDXXAMJK-UHFFFAOYSA-N
XLogP3.20
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione (CID 21084381) is 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione is CCCN(CCC)CCCCN1C(=O)c2ccc(CNCc3ncc[nH]3)cc2C1=O.
What is the InChIKey of 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione?
The InChIKey is DEOVXMNDXXAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-11-27(12-4-2)13-5-6-14-28-22(29)19-8-7-18(15-20(19)23(28)30)16-24-17-21-25-9-10-26-21/h7-10,15,24H,3-6,11-14,16-17H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione?
2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione has a molecular weight of 411.55 g/mol, XLogP of 3.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl]-5-[(1H-imidazol-2-ylmethylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 21084381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).