1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen

C20H42N4O — CID 176576641

IUPAC1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen
SMILESCCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C20H40N4O.H2/c1-4-21-8-5-9-22-10-6-19(7-11-22)16-23-12-14-24(15-13-23)17-20(25)18(2)3;/h18-19,21H,4-17H2,1-3H3;1H
InChIKeyPQXDQWGIGDKUEV-UHFFFAOYSA-N
MW354.58 g/mol
LogP1.79
Rot. Bonds10

About 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen

1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen (PubChem CID 176576641) has the molecular formula C20H42N4O and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen
PubChem CID176576641
Molecular FormulaC20H42N4O
Molecular Weight354.58 g/mol
Exact Mass354.34
IUPAC Name1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen
SMILESCCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C20H40N4O.H2/c1-4-21-8-5-9-22-10-6-19(7-11-22)16-23-12-14-24(15-13-23)17-20(25)18(2)3;/h18-19,21H,4-17H2,1-3H3;1H
InChIKeyPQXDQWGIGDKUEV-UHFFFAOYSA-N
XLogP1.79
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen?
The IUPAC name of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen (CID 176576641) is 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen.
What is the SMILES notation for 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen?
The canonical SMILES for 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen is CCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.[H][H].
What is the InChIKey of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen?
The InChIKey is PQXDQWGIGDKUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O.H2/c1-4-21-8-5-9-22-10-6-19(7-11-22)16-23-12-14-24(15-13-23)17-20(25)18(2)3;/h18-19,21H,4-17H2,1-3H3;1H.
What are the key properties of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen?
1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen has a molecular weight of 354.58 g/mol, XLogP of 1.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen is sourced from PubChem (CID 176576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).