1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone

C29H58N4O2 — CID 165137971

IUPAC1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(CC2CCNCC2)CC1.CCCN(CCC)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C14H28N2O.C13H24N2O.C2H6/c1-4-8-15(9-5-2)12-14-6-10-16(11-7-14)13(3)17;1-11(16)13-4-8-15(9-5-13)10-12-2-6-14-7-3-12;1-2/h14H,4-12H2,1-3H3;12-14H,2-10H2,1H3;1-2H3
InChIKeyVVVUBLRTBXJAHK-UHFFFAOYSA-N
MW494.81 g/mol
LogP4.68
Rot. Bonds9

About 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone

1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 165137971) has the molecular formula C29H58N4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone
PubChem CID165137971
Molecular FormulaC29H58N4O2
Molecular Weight494.81 g/mol
Exact Mass494.46
IUPAC Name1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(CC2CCNCC2)CC1.CCCN(CCC)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C14H28N2O.C13H24N2O.C2H6/c1-4-8-15(9-5-2)12-14-6-10-16(11-7-14)13(3)17;1-11(16)13-4-8-15(9-5-13)10-12-2-6-14-7-3-12;1-2/h14H,4-12H2,1-3H3;12-14H,2-10H2,1H3;1-2H3
InChIKeyVVVUBLRTBXJAHK-UHFFFAOYSA-N
XLogP4.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone (CID 165137971) is 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone is CC.CC(=O)C1CCN(CC2CCNCC2)CC1.CCCN(CCC)CC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is VVVUBLRTBXJAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O.C13H24N2O.C2H6/c1-4-8-15(9-5-2)12-14-6-10-16(11-7-14)13(3)17;1-11(16)13-4-8-15(9-5-13)10-12-2-6-14-7-3-12;1-2/h14H,4-12H2,1-3H3;12-14H,2-10H2,1H3;1-2H3.
What are the key properties of 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone?
1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 494.81 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 165137971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).