1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one

C20H39N3O2 — CID 156820393

IUPAC1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one
SMILESCCCOCCCC(=O)N1CCC(CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H39N3O2/c1-4-15-25-16-5-6-20(24)23-9-7-19(8-10-23)17-21-11-13-22(14-12-21)18(2)3/h18-19H,4-17H2,1-3H3
InChIKeyGJXKPBWJKPLRLA-UHFFFAOYSA-N
MW353.55 g/mol
LogP2.46
Rot. Bonds9

About 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one

1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one (PubChem CID 156820393) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one
PubChem CID156820393
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one
SMILESCCCOCCCC(=O)N1CCC(CN2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H39N3O2/c1-4-15-25-16-5-6-20(24)23-9-7-19(8-10-23)17-21-11-13-22(14-12-21)18(2)3/h18-19H,4-17H2,1-3H3
InChIKeyGJXKPBWJKPLRLA-UHFFFAOYSA-N
XLogP2.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 178062995
(4-propan-2-ylpiperazin-1-yl)-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 166021048
ethane;1-(4-ethylpiperidin-1-yl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanone
CID 176985365
4-methoxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 87018945
N-methyl-N-[3-oxo-3-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]propyl]acetamide
CID 170620925
ethane;1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 170617031
1-propan-2-yl-4-[(1-prop-1-en-2-ylpiperidin-4-yl)methyl]piperazine
CID 167125945
1-[4-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-1-one
CID 171646756
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
1-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 167010737
2,2,4,4-tetramethyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pentan-1-one
CID 163269367

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one?
The IUPAC name of 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one (CID 156820393) is 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one.
What is the SMILES notation for 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one?
The canonical SMILES for 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one is CCCOCCCC(=O)N1CCC(CN2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one?
The InChIKey is GJXKPBWJKPLRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-4-15-25-16-5-6-20(24)23-9-7-19(8-10-23)17-21-11-13-22(14-12-21)18(2)3/h18-19H,4-17H2,1-3H3.
What are the key properties of 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one?
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one has a molecular weight of 353.55 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-4-propoxybutan-1-one is sourced from PubChem (CID 156820393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).