(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone

C16H23ClN2O — CID 53319046

IUPAC(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone
SMILESCC(C)N1CCCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O/c1-13(2)18-9-3-4-10-19(12-11-18)16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyJJGCOQUDBDKMQH-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.29
Rot. Bonds2

About (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone

(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone (PubChem CID 53319046) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone
PubChem CID53319046
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone
SMILESCC(C)N1CCCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O/c1-13(2)18-9-3-4-10-19(12-11-18)16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyJJGCOQUDBDKMQH-UHFFFAOYSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone (CID 53319046) is (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone is CC(C)N1CCCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone?
The InChIKey is JJGCOQUDBDKMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(2)18-9-3-4-10-19(12-11-18)16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone?
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone has a molecular weight of 294.83 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazocan-1-yl)methanone is sourced from PubChem (CID 53319046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).