4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

C32H39N3O3 — CID 44536663

IUPAC4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H39N3O3/c36-32(27-12-16-31(17-13-27)38-30-8-3-1-4-9-30)33-28-18-22-35(25-28)24-26-10-14-29(15-11-26)37-23-7-21-34-19-5-2-6-20-34/h1,3-4,8-17,28H,2,5-7,18-25H2,(H,33,36)/t28-/m0/s1
InChIKeyKBAPFMBPXXRZKD-NDEPHWFRSA-N
MW513.68 g/mol
LogP5.74
Rot. Bonds11

About 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 44536663) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID44536663
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H39N3O3/c36-32(27-12-16-31(17-13-27)38-30-8-3-1-4-9-30)33-28-18-22-35(25-28)24-26-10-14-29(15-11-26)37-23-7-21-34-19-5-2-6-20-34/h1,3-4,8-17,28H,2,5-7,18-25H2,(H,33,36)/t28-/m0/s1
InChIKeyKBAPFMBPXXRZKD-NDEPHWFRSA-N
XLogP5.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 44536663) is 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is KBAPFMBPXXRZKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39N3O3/c36-32(27-12-16-31(17-13-27)38-30-8-3-1-4-9-30)33-28-18-22-35(25-28)24-26-10-14-29(15-11-26)37-23-7-21-34-19-5-2-6-20-34/h1,3-4,8-17,28H,2,5-7,18-25H2,(H,33,36)/t28-/m0/s1.
What are the key properties of 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 513.68 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44536663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).