2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium

C18H33N4O2+ — CID 9113248

IUPAC2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32N4O2/c1-22(2)6-5-19-16(23)3-4-20-17(24)21-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,3-12H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1
InChIKeyLLCBFHLVVPYOKA-UHFFFAOYSA-O
MW337.49 g/mol
LogP-0.09
Rot. Bonds7

About 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium

2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium (PubChem CID 9113248) has the molecular formula C18H33N4O2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium
PubChem CID9113248
Molecular FormulaC18H33N4O2+
Molecular Weight337.49 g/mol
Exact Mass337.26
IUPAC Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32N4O2/c1-22(2)6-5-19-16(23)3-4-20-17(24)21-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,3-12H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1
InChIKeyLLCBFHLVVPYOKA-UHFFFAOYSA-O
XLogP-0.09
TPSA74.67 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium (CID 9113248) is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium?
The InChIKey is LLCBFHLVVPYOKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H32N4O2/c1-22(2)6-5-19-16(23)3-4-20-17(24)21-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,3-12H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1.
What are the key properties of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium?
2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium has a molecular weight of 337.49 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]ethyl-dimethylazanium is sourced from PubChem (CID 9113248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).