N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide

C28H36N2O4 — CID 91094728

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
SMILESO=C(CCCCCC(=O)c1ccccc1)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1
InChIInChI=1S/C28H36N2O4/c31-25(23-9-3-1-4-10-23)11-5-2-6-12-28(32)29-24(21-30-15-7-8-16-30)19-22-13-14-26-27(20-22)34-18-17-33-26/h1,3-4,9-10,13-14,20,24H,2,5-8,11-12,15-19,21H2,(H,29,32)
InChIKeyRQMZSGLAKSMUOE-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.41
Rot. Bonds12

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide (PubChem CID 91094728) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
PubChem CID91094728
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
SMILESO=C(CCCCCC(=O)c1ccccc1)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1
InChIInChI=1S/C28H36N2O4/c31-25(23-9-3-1-4-10-23)11-5-2-6-12-28(32)29-24(21-30-15-7-8-16-30)19-22-13-14-26-27(20-22)34-18-17-33-26/h1,3-4,9-10,13-14,20,24H,2,5-8,11-12,15-19,21H2,(H,29,32)
InChIKeyRQMZSGLAKSMUOE-UHFFFAOYSA-N
XLogP4.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 70247374
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288526
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
CID 70280470

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide (CID 91094728) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide is O=C(CCCCCC(=O)c1ccccc1)NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide?
The InChIKey is RQMZSGLAKSMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c31-25(23-9-3-1-4-10-23)11-5-2-6-12-28(32)29-24(21-30-15-7-8-16-30)19-22-13-14-26-27(20-22)34-18-17-33-26/h1,3-4,9-10,13-14,20,24H,2,5-8,11-12,15-19,21H2,(H,29,32).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide has a molecular weight of 464.61 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide is sourced from PubChem (CID 91094728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).