methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane

C22H51N3O4 — CID 142400891

IUPACmethane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane
SMILESC.CCC.CCCOCCC.CCCOCCNC(=O)NCCCCNC(C)=O
InChIInChI=1S/C12H25N3O3.C6H14O.C3H8.CH4/c1-3-9-18-10-8-15-12(17)14-7-5-4-6-13-11(2)16;1-3-5-7-6-4-2;1-3-2;/h3-10H2,1-2H3,(H,13,16)(H2,14,15,17);3-6H2,1-2H3;3H2,1-2H3;1H4
InChIKeyNELYFANFOUUIHK-UHFFFAOYSA-N
MW421.67 g/mol
LogP4.50
Rot. Bonds14

About methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane

methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane (PubChem CID 142400891) has the molecular formula C22H51N3O4 and a molecular weight of 421.67 g/mol. Its IUPAC name is methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane.

Molecular Properties

Compound Namemethane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane
PubChem CID142400891
Molecular FormulaC22H51N3O4
Molecular Weight421.67 g/mol
Exact Mass421.39
IUPAC Namemethane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane
SMILESC.CCC.CCCOCCC.CCCOCCNC(=O)NCCCCNC(C)=O
InChIInChI=1S/C12H25N3O3.C6H14O.C3H8.CH4/c1-3-9-18-10-8-15-12(17)14-7-5-4-6-13-11(2)16;1-3-5-7-6-4-2;1-3-2;/h3-10H2,1-2H3,(H,13,16)(H2,14,15,17);3-6H2,1-2H3;3H2,1-2H3;1H4
InChIKeyNELYFANFOUUIHK-UHFFFAOYSA-N
XLogP4.50
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
N-[4-(2-methoxyethylcarbamoylamino)butyl]acetamide
CID 110415978
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
N-[2-(2-butoxyethoxy)ethyl]acetamide;ethane
CID 163393772
2-(2-propoxyethylcarbamoylamino)acetic acid
CID 106450957
1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
CID 101460044
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
N-[2-(3-propoxypropylamino)ethyl]acetamide
CID 107529829
2-[2-(pentylcarbamoylamino)ethoxy]acetic acid
CID 79463025
2-[bis(2-acetamidoethyl)amino]-N-(2-propoxyethyl)acetamide
CID 59098642
N-hexylacetamide
CID 24129
N-nonadecylacetamide
CID 54574805

Frequently Asked Questions

What is the IUPAC name of methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane?
The IUPAC name of methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane (CID 142400891) is methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane.
What is the SMILES notation for methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane?
The canonical SMILES for methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane is C.CCC.CCCOCCC.CCCOCCNC(=O)NCCCCNC(C)=O.
What is the InChIKey of methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane?
The InChIKey is NELYFANFOUUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3.C6H14O.C3H8.CH4/c1-3-9-18-10-8-15-12(17)14-7-5-4-6-13-11(2)16;1-3-5-7-6-4-2;1-3-2;/h3-10H2,1-2H3,(H,13,16)(H2,14,15,17);3-6H2,1-2H3;3H2,1-2H3;1H4.
What are the key properties of methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane?
methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane has a molecular weight of 421.67 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propane;N-[4-(2-propoxyethylcarbamoylamino)butyl]acetamide;1-propoxypropane is sourced from PubChem (CID 142400891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).