1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C14H17ClN2O — CID 169423457

IUPAC1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3
InChIKeyYIAJPHRNXAQOJC-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.14
Rot. Bonds2

About 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 169423457) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID169423457
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3
InChIKeyYIAJPHRNXAQOJC-UHFFFAOYSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 169423457) is 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is YIAJPHRNXAQOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3.
What are the key properties of 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 264.76 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 169423457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).