2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C30H39N3OS — CID 11271789

IUPAC2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCNCCCc1ccc(CCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)s1
InChIInChI=1S/C30H39N3OS/c1-2-32-20-9-15-27-17-18-28(35-27)16-10-21-33-22-19-26(23-33)30(29(31)34,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,17-18,26,32H,2,9-10,15-16,19-23H2,1H3,(H2,31,34)/t26-/m1/s1
InChIKeyRRQDPSJPRDNUOW-AREMUKBSSA-N
MW489.73 g/mol
LogP5.02
Rot. Bonds13

About 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 11271789) has the molecular formula C30H39N3OS and a molecular weight of 489.73 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID11271789
Molecular FormulaC30H39N3OS
Molecular Weight489.73 g/mol
Exact Mass489.28
IUPAC Name2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCNCCCc1ccc(CCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)s1
InChIInChI=1S/C30H39N3OS/c1-2-32-20-9-15-27-17-18-28(35-27)16-10-21-33-22-19-26(23-33)30(29(31)34,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,17-18,26,32H,2,9-10,15-16,19-23H2,1H3,(H2,31,34)/t26-/m1/s1
InChIKeyRRQDPSJPRDNUOW-AREMUKBSSA-N
XLogP5.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
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 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 11271789) is 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CCNCCCc1ccc(CCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)s1.
What is the InChIKey of 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is RRQDPSJPRDNUOW-AREMUKBSSA-N. The full InChI is InChI=1S/C30H39N3OS/c1-2-32-20-9-15-27-17-18-28(35-27)16-10-21-33-22-19-26(23-33)30(29(31)34,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,17-18,26,32H,2,9-10,15-16,19-23H2,1H3,(H2,31,34)/t26-/m1/s1.
What are the key properties of 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 489.73 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11271789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).