1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one

C27H53N3O — CID 44592905

IUPAC1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(CCN)CC2)CC1
InChIInChI=1S/C27H53N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(31)30-22-17-26(18-23-30)25-15-20-29(21-16-25)24-19-28/h25-26H,2-24,28H2,1H3
InChIKeyHEZMYPIWSIXHCI-UHFFFAOYSA-N
MW435.74 g/mol
LogP5.99
Rot. Bonds16

About 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one

1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one (PubChem CID 44592905) has the molecular formula C27H53N3O and a molecular weight of 435.74 g/mol. Its IUPAC name is 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
PubChem CID44592905
Molecular FormulaC27H53N3O
Molecular Weight435.74 g/mol
Exact Mass435.42
IUPAC Name1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(CCN)CC2)CC1
InChIInChI=1S/C27H53N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(31)30-22-17-26(18-23-30)25-15-20-29(21-16-25)24-19-28/h25-26H,2-24,28H2,1H3
InChIKeyHEZMYPIWSIXHCI-UHFFFAOYSA-N
XLogP5.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 55.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one (CID 44592905) is 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(CCN)CC2)CC1.
What is the InChIKey of 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is HEZMYPIWSIXHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(31)30-22-17-26(18-23-30)25-15-20-29(21-16-25)24-19-28/h25-26H,2-24,28H2,1H3.
What are the key properties of 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 435.74 g/mol, XLogP of 5.99, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-aminoethyl)piperidin-4-yl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 44592905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).