[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C20H34N3O4+ — CID 8799729

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33N3O4/c1-3-23(12-18(25)22-19(26)27-4-2)11-17(24)21-13-20-8-14-5-15(9-20)7-16(6-14)10-20/h14-16H,3-13H2,1-2H3,(H,21,24)(H,22,25,26)/p+1
InChIKeyRQIQGOPGOVFWCP-UHFFFAOYSA-O
MW380.51 g/mol
LogP0.50
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8799729) has the molecular formula C20H34N3O4+ and a molecular weight of 380.51 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8799729
Molecular FormulaC20H34N3O4+
Molecular Weight380.51 g/mol
Exact Mass380.25
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33N3O4/c1-3-23(12-18(25)22-19(26)27-4-2)11-17(24)21-13-20-8-14-5-15(9-20)7-16(6-14)10-20/h14-16H,3-13H2,1-2H3,(H,21,24)(H,22,25,26)/p+1
InChIKeyRQIQGOPGOVFWCP-UHFFFAOYSA-O
XLogP0.50
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8799729) is [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is RQIQGOPGOVFWCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3O4/c1-3-23(12-18(25)22-19(26)27-4-2)11-17(24)21-13-20-8-14-5-15(9-20)7-16(6-14)10-20/h14-16H,3-13H2,1-2H3,(H,21,24)(H,22,25,26)/p+1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 380.51 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8799729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).