7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one

C18H28ClN3O — CID 119829060

IUPAC7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCCCCCN)CC1
InChIInChI=1S/C18H28ClN3O/c1-15-7-8-16(19)14-17(15)21-10-12-22(13-11-21)18(23)6-4-2-3-5-9-20/h7-8,14H,2-6,9-13,20H2,1H3
InChIKeyDBMQARUCJBTHDR-UHFFFAOYSA-N
MW337.90 g/mol
LogP3.21
Rot. Bonds7

About 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one

7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 119829060) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
PubChem CID119829060
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCCCCCN)CC1
InChIInChI=1S/C18H28ClN3O/c1-15-7-8-16(19)14-17(15)21-10-12-22(13-11-21)18(23)6-4-2-3-5-9-20/h7-8,14H,2-6,9-13,20H2,1H3
InChIKeyDBMQARUCJBTHDR-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 45232703
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylimidazolidine-2,4-dione
CID 121437938
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one (CID 119829060) is 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCCCCCN)CC1.
What is the InChIKey of 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is DBMQARUCJBTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-15-7-8-16(19)14-17(15)21-10-12-22(13-11-21)18(23)6-4-2-3-5-9-20/h7-8,14H,2-6,9-13,20H2,1H3.
What are the key properties of 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one?
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 337.90 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 119829060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).