ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen

C13H31N3O2 — CID 145068911

IUPACethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen
SMILESCC.CCOC(=O)NCCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C11H23N3O2.C2H6.H2/c1-3-16-11(15)12-5-4-6-14-9-7-13(2)8-10-14;1-2;/h3-10H2,1-2H3,(H,12,15);1-2H3;1H
InChIKeyFXPWREPFDXKOIH-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.64
Rot. Bonds5

About ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen

ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen (PubChem CID 145068911) has the molecular formula C13H31N3O2 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nameethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen
PubChem CID145068911
Molecular FormulaC13H31N3O2
Molecular Weight261.41 g/mol
Exact Mass261.24
IUPAC Nameethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen
SMILESCC.CCOC(=O)NCCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C11H23N3O2.C2H6.H2/c1-3-16-11(15)12-5-4-6-14-9-7-13(2)8-10-14;1-2;/h3-10H2,1-2H3,(H,12,15);1-2H3;1H
InChIKeyFXPWREPFDXKOIH-UHFFFAOYSA-N
XLogP1.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen?
The IUPAC name of ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen (CID 145068911) is ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen.
What is the SMILES notation for ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen?
The canonical SMILES for ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen is CC.CCOC(=O)NCCCN1CCN(C)CC1.[H][H].
What is the InChIKey of ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen?
The InChIKey is FXPWREPFDXKOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2.C2H6.H2/c1-3-16-11(15)12-5-4-6-14-9-7-13(2)8-10-14;1-2;/h3-10H2,1-2H3,(H,12,15);1-2H3;1H.
What are the key properties of ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen?
ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen has a molecular weight of 261.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate;molecular hydrogen is sourced from PubChem (CID 145068911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).