1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane

C21H43N3O — CID 176576859

IUPAC1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane
SMILESCC.CCC(=O)CN1CCC(CN2C[C@@H](C)N(C(C)C)[C@@H](C)C2)CC1
InChIInChI=1S/C19H37N3O.C2H6/c1-6-19(23)14-20-9-7-18(8-10-20)13-21-11-16(4)22(15(2)3)17(5)12-21;1-2/h15-18H,6-14H2,1-5H3;1-2H3/t16-,17+;
InChIKeyZPILOIYDNSHKPK-OKZTUQRJSA-N
MW353.60 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane

1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane (PubChem CID 176576859) has the molecular formula C21H43N3O and a molecular weight of 353.60 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane.

Molecular Properties

Compound Name1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane
PubChem CID176576859
Molecular FormulaC21H43N3O
Molecular Weight353.60 g/mol
Exact Mass353.34
IUPAC Name1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane
SMILESCC.CCC(=O)CN1CCC(CN2C[C@@H](C)N(C(C)C)[C@@H](C)C2)CC1
InChIInChI=1S/C19H37N3O.C2H6/c1-6-19(23)14-20-9-7-18(8-10-20)13-21-11-16(4)22(15(2)3)17(5)12-21;1-2/h15-18H,6-14H2,1-5H3;1-2H3/t16-,17+;
InChIKeyZPILOIYDNSHKPK-OKZTUQRJSA-N
XLogP3.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
2,6-dimethyl-1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 167417683
1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
CID 91239007
1-[4-[(2,2-dimethyl-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]butan-2-one
CID 176581054
1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-1-yl]butan-2-one
CID 178000182
(2S,6R)-4-ethyl-2,6-dimethyl-1-propan-2-ylpiperazine
CID 135218538
ethane;1-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]propan-2-one
CID 178000200
1-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)butan-2-one
CID 170177648
1,2,6-trimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 155218428
1-(3-methylpiperidin-1-yl)butan-2-one
CID 62039923
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
ethane;1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 170617031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane?
The IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane (CID 176576859) is 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane.
What is the SMILES notation for 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane?
The canonical SMILES for 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane is CC.CCC(=O)CN1CCC(CN2C[C@@H](C)N(C(C)C)[C@@H](C)C2)CC1.
What is the InChIKey of 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane?
The InChIKey is ZPILOIYDNSHKPK-OKZTUQRJSA-N. The full InChI is InChI=1S/C19H37N3O.C2H6/c1-6-19(23)14-20-9-7-18(8-10-20)13-21-11-16(4)22(15(2)3)17(5)12-21;1-2/h15-18H,6-14H2,1-5H3;1-2H3/t16-,17+;.
What are the key properties of 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane?
1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane has a molecular weight of 353.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane is sourced from PubChem (CID 176576859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).