7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one

C14H29N3O — CID 114536825

IUPAC7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one
SMILESCC1CN(C(=O)CCCCCCN)CC(C)N1C
InChIInChI=1S/C14H29N3O/c1-12-10-17(11-13(2)16(12)3)14(18)8-6-4-5-7-9-15/h12-13H,4-11,15H2,1-3H3
InChIKeyYXJWMFXTJMSQHB-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.45
Rot. Bonds6

About 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one

7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one (PubChem CID 114536825) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one
PubChem CID114536825
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one
SMILESCC1CN(C(=O)CCCCCCN)CC(C)N1C
InChIInChI=1S/C14H29N3O/c1-12-10-17(11-13(2)16(12)3)14(18)8-6-4-5-7-9-15/h12-13H,4-11,15H2,1-3H3
InChIKeyYXJWMFXTJMSQHB-UHFFFAOYSA-N
XLogP1.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.45
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

7-amino-1-(3-hydroxyazetidin-1-yl)heptan-1-one
CID 107217559
4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536826
7-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]heptan-1-one
CID 119836686
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
4-amino-1-(4-ethyl-3-methylpiperazin-1-yl)butan-1-one
CID 63634215
6-amino-1-(3-methoxypyrrolidin-1-yl)hexan-1-one
CID 103532834
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
CID 119803619
4-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536787
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
CID 91109495
6-amino-1-[3-(diethylamino)pyrrolidin-1-yl]hexan-1-one
CID 55157992
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one (CID 114536825) is 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one is CC1CN(C(=O)CCCCCCN)CC(C)N1C.
What is the InChIKey of 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one?
The InChIKey is YXJWMFXTJMSQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12-10-17(11-13(2)16(12)3)14(18)8-6-4-5-7-9-15/h12-13H,4-11,15H2,1-3H3.
What are the key properties of 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one?
7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 114536825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).