methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane

C15H35N3O4 — CID 143730822

IUPACmethyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane
SMILESCCC.COC(=O)NCCCN(CCCNC(C)=O)C(C)=O.[H][H].[H][H]
InChIInChI=1S/C12H23N3O4.C3H8.2H2/c1-10(16)13-6-4-8-15(11(2)17)9-5-7-14-12(18)19-3;1-3-2;;/h4-9H2,1-3H3,(H,13,16)(H,14,18);3H2,1-2H3;2*1H
InChIKeyXJPWJYOUWAAQAL-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.02
Rot. Bonds8

About methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane

methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane (PubChem CID 143730822) has the molecular formula C15H35N3O4 and a molecular weight of 321.46 g/mol. Its IUPAC name is methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane.

Molecular Properties

Compound Namemethyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane
PubChem CID143730822
Molecular FormulaC15H35N3O4
Molecular Weight321.46 g/mol
Exact Mass321.26
IUPAC Namemethyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane
SMILESCCC.COC(=O)NCCCN(CCCNC(C)=O)C(C)=O.[H][H].[H][H]
InChIInChI=1S/C12H23N3O4.C3H8.2H2/c1-10(16)13-6-4-8-15(11(2)17)9-5-7-14-12(18)19-3;1-3-2;;/h4-9H2,1-3H3,(H,13,16)(H,14,18);3H2,1-2H3;2*1H
InChIKeyXJPWJYOUWAAQAL-UHFFFAOYSA-N
XLogP2.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane?
The IUPAC name of methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane (CID 143730822) is methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane.
What is the SMILES notation for methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane?
The canonical SMILES for methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane is CCC.COC(=O)NCCCN(CCCNC(C)=O)C(C)=O.[H][H].[H][H].
What is the InChIKey of methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane?
The InChIKey is XJPWJYOUWAAQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4.C3H8.2H2/c1-10(16)13-6-4-8-15(11(2)17)9-5-7-14-12(18)19-3;1-3-2;;/h4-9H2,1-3H3,(H,13,16)(H,14,18);3H2,1-2H3;2*1H.
What are the key properties of methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane?
methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane has a molecular weight of 321.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane is sourced from PubChem (CID 143730822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).