4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one

C21H40N2O — CID 23456667

IUPAC4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one
SMILESCC(=O)C(CN1CCC(C(C)C)CC1)CN1CCC(C(C)C)CC1
InChIInChI=1S/C21H40N2O/c1-16(2)19-6-10-22(11-7-19)14-21(18(5)24)15-23-12-8-20(9-13-23)17(3)4/h16-17,19-21H,6-15H2,1-5H3
InChIKeyAUPVKAMHCQUVSC-UHFFFAOYSA-N
MW336.56 g/mol
LogP3.93
Rot. Bonds7

About 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one

4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one (PubChem CID 23456667) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one.

Molecular Properties

Compound Name4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one
PubChem CID23456667
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one
SMILESCC(=O)C(CN1CCC(C(C)C)CC1)CN1CCC(C(C)C)CC1
InChIInChI=1S/C21H40N2O/c1-16(2)19-6-10-22(11-7-19)14-21(18(5)24)15-23-12-8-20(9-13-23)17(3)4/h16-17,19-21H,6-15H2,1-5H3
InChIKeyAUPVKAMHCQUVSC-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one?
The IUPAC name of 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one (CID 23456667) is 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one.
What is the SMILES notation for 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one?
The canonical SMILES for 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one is CC(=O)C(CN1CCC(C(C)C)CC1)CN1CCC(C(C)C)CC1.
What is the InChIKey of 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one?
The InChIKey is AUPVKAMHCQUVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O/c1-16(2)19-6-10-22(11-7-19)14-21(18(5)24)15-23-12-8-20(9-13-23)17(3)4/h16-17,19-21H,6-15H2,1-5H3.
What are the key properties of 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one?
4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one has a molecular weight of 336.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylpiperidin-1-yl)-3-[(4-propan-2-ylpiperidin-1-yl)methyl]butan-2-one is sourced from PubChem (CID 23456667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).