1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one

C23H29NO — CID 134559354

IUPAC1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO/c1-2-3-6-17-22(25)24-18-11-16-21(24)23(19-12-7-4-8-13-19)20-14-9-5-10-15-20/h4-5,7-10,12-15,21,23H,2-3,6,11,16-18H2,1H3
InChIKeyGWPALZQFCZINDK-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.39
Rot. Bonds7

About 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one

1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one (PubChem CID 134559354) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one
PubChem CID134559354
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO/c1-2-3-6-17-22(25)24-18-11-16-21(24)23(19-12-7-4-8-13-19)20-14-9-5-10-15-20/h4-5,7-10,12-15,21,23H,2-3,6,11,16-18H2,1H3
InChIKeyGWPALZQFCZINDK-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one?
The IUPAC name of 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one (CID 134559354) is 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one?
The canonical SMILES for 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one is CCCCCC(=O)N1CCCC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one?
The InChIKey is GWPALZQFCZINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-2-3-6-17-22(25)24-18-11-16-21(24)23(19-12-7-4-8-13-19)20-14-9-5-10-15-20/h4-5,7-10,12-15,21,23H,2-3,6,11,16-18H2,1H3.
What are the key properties of 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one?
1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one has a molecular weight of 335.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydrylpyrrolidin-1-yl)hexan-1-one is sourced from PubChem (CID 134559354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).