1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one

C26H50N4O2 — CID 90441080

IUPAC1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN(C)CCCN(C)C)CC2)CC1
InChIInChI=1S/C26H50N4O2/c1-5-8-25(31)29-19-11-23(12-20-29)9-6-10-24-13-21-30(22-14-24)26(32)15-18-28(4)17-7-16-27(2)3/h23-24H,5-22H2,1-4H3
InChIKeyCCZQRXBZVQTSAS-UHFFFAOYSA-N
MW450.71 g/mol
LogP3.71
Rot. Bonds13

About 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one

1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (PubChem CID 90441080) has the molecular formula C26H50N4O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
PubChem CID90441080
Molecular FormulaC26H50N4O2
Molecular Weight450.71 g/mol
Exact Mass450.39
IUPAC Name1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN(C)CCCN(C)C)CC2)CC1
InChIInChI=1S/C26H50N4O2/c1-5-8-25(31)29-19-11-23(12-20-29)9-6-10-24-13-21-30(22-14-24)26(32)15-18-28(4)17-7-16-27(2)3/h23-24H,5-22H2,1-4H3
InChIKeyCCZQRXBZVQTSAS-UHFFFAOYSA-N
XLogP3.71
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (CID 90441080) is 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN(C)CCCN(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The InChIKey is CCZQRXBZVQTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O2/c1-5-8-25(31)29-19-11-23(12-20-29)9-6-10-24-13-21-30(22-14-24)26(32)15-18-28(4)17-7-16-27(2)3/h23-24H,5-22H2,1-4H3.
What are the key properties of 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one has a molecular weight of 450.71 g/mol, XLogP of 3.71, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-[3-[3-(dimethylamino)propyl-methylamino]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90441080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).