3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide

C23H27N3O3 — CID 68831352

IUPAC3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C23H27N3O3/c1-28-20-10-9-15(12-21(20)29-19-7-2-3-8-19)17-13-22(27)26(14-17)18-6-4-5-16(11-18)23(24)25/h4-6,9-12,17,19H,2-3,7-8,13-14H2,1H3,(H3,24,25)
InChIKeyZECXISIULNGQLJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.82
Rot. Bonds6

About 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide

3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 68831352) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
PubChem CID68831352
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C23H27N3O3/c1-28-20-10-9-15(12-21(20)29-19-7-2-3-8-19)17-13-22(27)26(14-17)18-6-4-5-16(11-18)23(24)25/h4-6,9-12,17,19H,2-3,7-8,13-14H2,1H3,(H3,24,25)
InChIKeyZECXISIULNGQLJ-UHFFFAOYSA-N
XLogP3.82
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide (CID 68831352) is 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)c1.
What is the InChIKey of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is ZECXISIULNGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-28-20-10-9-15(12-21(20)29-19-7-2-3-8-19)17-13-22(27)26(14-17)18-6-4-5-16(11-18)23(24)25/h4-6,9-12,17,19H,2-3,7-8,13-14H2,1H3,(H3,24,25).
What are the key properties of 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide?
3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 393.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 68831352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).