3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride

C19H34Cl2N2O2 — CID 23724817

IUPAC3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl.Cl
InChIInChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H
InChIKeyZHRVNCCPAKIGRH-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.09
Rot. Bonds11

About 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride

3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride (PubChem CID 23724817) has the molecular formula C19H34Cl2N2O2 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride.

Molecular Properties

Compound Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride
PubChem CID23724817
Molecular FormulaC19H34Cl2N2O2
Molecular Weight393.40 g/mol
Exact Mass392.20
IUPAC Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl.Cl
InChIInChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H
InChIKeyZHRVNCCPAKIGRH-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride?
The IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride (CID 23724817) is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride.
What is the SMILES notation for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride?
The canonical SMILES for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride is CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride?
The InChIKey is ZHRVNCCPAKIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2.2ClH/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4;;/h7-11,16,18,20H,5-6,12-15H2,1-4H3;2*1H.
What are the key properties of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride?
3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride has a molecular weight of 393.40 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate;dihydrochloride is sourced from PubChem (CID 23724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).