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

C20H40N4O — CID 176576642

IUPAC1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
SMILESCCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C20H40N4O/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
InChIKeyKHCBMGBXNQCROQ-UHFFFAOYSA-N
MW352.57 g/mol
LogP1.54
Rot. Bonds10

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

1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one (PubChem CID 176576642) has the molecular formula C20H40N4O and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
PubChem CID176576642
Molecular FormulaC20H40N4O
Molecular Weight352.57 g/mol
Exact Mass352.32
IUPAC Name1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
SMILESCCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C20H40N4O/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
InChIKeyKHCBMGBXNQCROQ-UHFFFAOYSA-N
XLogP1.54
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 51.54
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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Related Compounds

3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
CID 177119154
3-[4-(cyclopropylmethyl)piperazin-1-yl]-N-ethylpropan-1-amine
CID 61445469
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
1-[4-[1-[2-(ethylamino)ethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-2-one
CID 176576638
3-methyl-1-[4-[[1-(oxomethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one;yttrium
CID 176578268
N-propyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-amine
CID 63009499
1-[4-[5-(ethylamino)pentyl]piperazin-1-yl]propan-2-one
CID 66599183
N-ethyl-5-[1-(3-methyl-2-oxobutyl)piperidin-4-yl]pentanamide
CID 164535755
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
CID 176577635
molecular hydrogen;N-[2-(propan-2-ylamino)ethyl]-2-[4-[(1-propylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 176576139
4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 177119210

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?
The IUPAC name of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one (CID 176576642) is 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one is CCNCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one?
The InChIKey is KHCBMGBXNQCROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O/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.
What are the key properties of 1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one?
1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one has a molecular weight of 352.57 g/mol, XLogP of 1.54, 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 is sourced from PubChem (CID 176576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).