N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine

C13H29N3O3S — CID 63004023

IUPACN-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
SMILESCCOCCCNCC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H29N3O3S/c1-4-19-11-5-6-14-12-13(2)15-7-9-16(10-8-15)20(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyXUAPSDIUTFYLOX-UHFFFAOYSA-N
MW307.46 g/mol
LogP-0.03
Rot. Bonds9

About N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine

N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine (PubChem CID 63004023) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
PubChem CID63004023
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC NameN-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
SMILESCCOCCCNCC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H29N3O3S/c1-4-19-11-5-6-14-12-13(2)15-7-9-16(10-8-15)20(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyXUAPSDIUTFYLOX-UHFFFAOYSA-N
XLogP-0.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 5-0.03
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

2-(3-ethoxypiperidin-1-yl)-N-(3-ethoxypropyl)propan-1-amine
CID 62568558
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-3-ethoxypropan-1-amine
CID 62773502
1-N-(3-ethoxypropyl)-2-N-methyl-2-N-propan-2-ylpropane-1,2-diamine
CID 62558324
1-N-(3-ethoxypropyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 62558176
N-(3-methoxypropyl)-2-pyrrolidin-1-ylpropan-1-amine
CID 62556427
ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993635
N-(3-ethoxypropyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 102887022
N-(3-ethoxypropyl)-2-(2,3,5-trimethylpiperidin-1-yl)propan-1-amine
CID 114597202
N-(3-ethoxypropyl)-2,3-dimethylbutan-1-amine
CID 65175065
1-N-(3-ethoxypropyl)propane-1,2-diamine
CID 62568793
methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993471
N-(3-ethoxypropyl)-2-methoxypropan-1-amine
CID 62565576

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine (CID 63004023) is N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine is CCOCCCNCC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine?
The InChIKey is XUAPSDIUTFYLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S/c1-4-19-11-5-6-14-12-13(2)15-7-9-16(10-8-15)20(3,17)18/h13-14H,4-12H2,1-3H3.
What are the key properties of N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine?
N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine has a molecular weight of 307.46 g/mol, XLogP of -0.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 63004023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).