1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone

C22H42N4O — CID 91117858

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCC(NCCCCC3CC3)CC2)CC1
InChIInChI=1S/C22H42N4O/c1-3-19(2)25-14-16-26(17-15-25)22(27)18-24-12-9-21(10-13-24)23-11-5-4-6-20-7-8-20/h19-21,23H,3-18H2,1-2H3
InChIKeyVPYJPKBFMDONKR-UHFFFAOYSA-N
MW378.61 g/mol
LogP2.56
Rot. Bonds10

About 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone (PubChem CID 91117858) has the molecular formula C22H42N4O and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone
PubChem CID91117858
Molecular FormulaC22H42N4O
Molecular Weight378.61 g/mol
Exact Mass378.34
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCC(NCCCCC3CC3)CC2)CC1
InChIInChI=1S/C22H42N4O/c1-3-19(2)25-14-16-26(17-15-25)22(27)18-24-12-9-21(10-13-24)23-11-5-4-6-20-7-8-20/h19-21,23H,3-18H2,1-2H3
InChIKeyVPYJPKBFMDONKR-UHFFFAOYSA-N
XLogP2.56
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone (CID 91117858) is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone is CCC(C)N1CCN(C(=O)CN2CCC(NCCCCC3CC3)CC2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone?
The InChIKey is VPYJPKBFMDONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O/c1-3-19(2)25-14-16-26(17-15-25)22(27)18-24-12-9-21(10-13-24)23-11-5-4-6-20-7-8-20/h19-21,23H,3-18H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone?
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone has a molecular weight of 378.61 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-cyclopropylbutylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 91117858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).