diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium

C20H34N3O3+ — CID 8948657

IUPACdiethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O3/c1-6-23(7-2)15-17-10-8-16(9-11-17)14-22-18(24)12-13-21-19(25)26-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,21,25)(H,22,24)/p+1
InChIKeyMEEYGELNWNJBQE-UHFFFAOYSA-O
MW364.51 g/mol
LogP1.64
Rot. Bonds9

About diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium

diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium (PubChem CID 8948657) has the molecular formula C20H34N3O3+ and a molecular weight of 364.51 g/mol. Its IUPAC name is diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
PubChem CID8948657
Molecular FormulaC20H34N3O3+
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Namediethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O3/c1-6-23(7-2)15-17-10-8-16(9-11-17)14-22-18(24)12-13-21-19(25)26-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,21,25)(H,22,24)/p+1
InChIKeyMEEYGELNWNJBQE-UHFFFAOYSA-O
XLogP1.64
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8948701
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]carbamate
CID 47057073
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium (CID 8948657) is diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium?
The InChIKey is MEEYGELNWNJBQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3O3/c1-6-23(7-2)15-17-10-8-16(9-11-17)14-22-18(24)12-13-21-19(25)26-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,21,25)(H,22,24)/p+1.
What are the key properties of diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium?
diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium has a molecular weight of 364.51 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 8948657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).