1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride

C22H27ClN2O — CID 3050912

IUPAC1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C(c1ccccc1)c1ccccc1)C2.Cl
InChIInChI=1S/C22H26N2O.ClH/c1-2-21(25)24-19-13-14-20(24)16-23(15-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20,22H,2,13-16H2,1H3;1H
InChIKeyQASMNFXUBVOVRF-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.28
Rot. Bonds4

About 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride

1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride (PubChem CID 3050912) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride
PubChem CID3050912
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C(c1ccccc1)c1ccccc1)C2.Cl
InChIInChI=1S/C22H26N2O.ClH/c1-2-21(25)24-19-13-14-20(24)16-23(15-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20,22H,2,13-16H2,1H3;1H
InChIKeyQASMNFXUBVOVRF-UHFFFAOYSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride (CID 3050912) is 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride is CCC(=O)N1C2CCC1CN(C(c1ccccc1)c1ccccc1)C2.Cl.
What is the InChIKey of 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride?
The InChIKey is QASMNFXUBVOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.ClH/c1-2-21(25)24-19-13-14-20(24)16-23(15-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20,22H,2,13-16H2,1H3;1H.
What are the key properties of 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride?
1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 3050912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).