5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one

C18H27ClN2O2 — CID 57166635

IUPAC5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCOc1cc(N)c(Cl)cc1CCCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C18H27ClN2O2/c1-13-7-9-21(10-8-13)18(22)6-4-3-5-14-11-15(19)16(20)12-17(14)23-2/h11-13H,3-10,20H2,1-2H3
InChIKeyYJLZGPWTRVXOHY-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.90
Rot. Bonds6

About 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one

5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 57166635) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one
PubChem CID57166635
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCOc1cc(N)c(Cl)cc1CCCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C18H27ClN2O2/c1-13-7-9-21(10-8-13)18(22)6-4-3-5-14-11-15(19)16(20)12-17(14)23-2/h11-13H,3-10,20H2,1-2H3
InChIKeyYJLZGPWTRVXOHY-UHFFFAOYSA-N
XLogP3.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 57166635) is 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one is COc1cc(N)c(Cl)cc1CCCCC(=O)N1CCC(C)CC1.
What is the InChIKey of 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one?
The InChIKey is YJLZGPWTRVXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13-7-9-21(10-8-13)18(22)6-4-3-5-14-11-15(19)16(20)12-17(14)23-2/h11-13H,3-10,20H2,1-2H3.
What are the key properties of 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one?
5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 338.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 57166635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).