2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C23H31N3O4 — CID 19092102

IUPAC2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCn1c(=O)oc2cc(CCCCNCCCCN3C(=O)C4CCCC4C3=O)ccc21
InChIInChI=1S/C23H31N3O4/c1-25-19-11-10-16(15-20(19)30-23(25)29)7-2-3-12-24-13-4-5-14-26-21(27)17-8-6-9-18(17)22(26)28/h10-11,15,17-18,24H,2-9,12-14H2,1H3
InChIKeyAVEYGZKERJGMKX-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.61
Rot. Bonds10

About 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 19092102) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID19092102
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCn1c(=O)oc2cc(CCCCNCCCCN3C(=O)C4CCCC4C3=O)ccc21
InChIInChI=1S/C23H31N3O4/c1-25-19-11-10-16(15-20(19)30-23(25)29)7-2-3-12-24-13-4-5-14-26-21(27)17-8-6-9-18(17)22(26)28/h10-11,15,17-18,24H,2-9,12-14H2,1H3
InChIKeyAVEYGZKERJGMKX-UHFFFAOYSA-N
XLogP2.61
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione with MolForge

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Related Compounds

N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 21474237
3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
CID 115119054
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide
CID 116846543
6-[3-(diethylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751611
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 19092102) is 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Cn1c(=O)oc2cc(CCCCNCCCCN3C(=O)C4CCCC4C3=O)ccc21.
What is the InChIKey of 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is AVEYGZKERJGMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-25-19-11-10-16(15-20(19)30-23(25)29)7-2-3-12-24-13-4-5-14-26-21(27)17-8-6-9-18(17)22(26)28/h10-11,15,17-18,24H,2-9,12-14H2,1H3.
What are the key properties of 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 19092102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).