3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide

C27H30N2O3 — CID 70687229

IUPAC3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(OCCCN3CC[C@@H](OCc4ccccc4)C3)cc2)c1
InChIInChI=1S/C27H30N2O3/c28-27(30)24-9-4-8-23(18-24)22-10-12-25(13-11-22)31-17-5-15-29-16-14-26(19-29)32-20-21-6-2-1-3-7-21/h1-4,6-13,18,26H,5,14-17,19-20H2,(H2,28,30)/t26-/m1/s1
InChIKeyJNMBSVIWHJXOQM-AREMUKBSSA-N
MW430.55 g/mol
LogP4.51
Rot. Bonds10

About 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide

3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide (PubChem CID 70687229) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide
PubChem CID70687229
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(OCCCN3CC[C@@H](OCc4ccccc4)C3)cc2)c1
InChIInChI=1S/C27H30N2O3/c28-27(30)24-9-4-8-23(18-24)22-10-12-25(13-11-22)31-17-5-15-29-16-14-26(19-29)32-20-21-6-2-1-3-7-21/h1-4,6-13,18,26H,5,14-17,19-20H2,(H2,28,30)/t26-/m1/s1
InChIKeyJNMBSVIWHJXOQM-AREMUKBSSA-N
XLogP4.51
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide?
The IUPAC name of 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide (CID 70687229) is 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide.
What is the SMILES notation for 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide?
The canonical SMILES for 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide is NC(=O)c1cccc(-c2ccc(OCCCN3CC[C@@H](OCc4ccccc4)C3)cc2)c1.
What is the InChIKey of 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide?
The InChIKey is JNMBSVIWHJXOQM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N2O3/c28-27(30)24-9-4-8-23(18-24)22-10-12-25(13-11-22)31-17-5-15-29-16-14-26(19-29)32-20-21-6-2-1-3-7-21/h1-4,6-13,18,26H,5,14-17,19-20H2,(H2,28,30)/t26-/m1/s1.
What are the key properties of 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide?
3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3R)-3-phenylmethoxypyrrolidin-1-yl]propoxy]phenyl]benzamide is sourced from PubChem (CID 70687229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).