[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate

C18H26N2O5 — CID 139547657

IUPAC[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCC(C)(Oc1ccc(CCN)cc1)C(=O)OCOC(=O)C1(CN)CC1
InChIInChI=1S/C18H26N2O5/c1-17(2,25-14-5-3-13(4-6-14)7-10-19)15(21)23-12-24-16(22)18(11-20)8-9-18/h3-6H,7-12,19-20H2,1-2H3
InChIKeyZLLLUWIAHLQGTN-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.13
Rot. Bonds9

About [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate

[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate (PubChem CID 139547657) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate
PubChem CID139547657
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCC(C)(Oc1ccc(CCN)cc1)C(=O)OCOC(=O)C1(CN)CC1
InChIInChI=1S/C18H26N2O5/c1-17(2,25-14-5-3-13(4-6-14)7-10-19)15(21)23-12-24-16(22)18(11-20)8-9-18/h3-6H,7-12,19-20H2,1-2H3
InChIKeyZLLLUWIAHLQGTN-UHFFFAOYSA-N
XLogP1.13
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoate
CID 23123927
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 139547785
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
methyl 1-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butanoyl]cyclopentane-1-carboxylate
CID 118309769
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
2-[(2-methylpropan-2-yl)oxy]ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 112588020
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate (CID 139547657) is [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate is CC(C)(Oc1ccc(CCN)cc1)C(=O)OCOC(=O)C1(CN)CC1.
What is the InChIKey of [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The InChIKey is ZLLLUWIAHLQGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-17(2,25-14-5-3-13(4-6-14)7-10-19)15(21)23-12-24-16(22)18(11-20)8-9-18/h3-6H,7-12,19-20H2,1-2H3.
What are the key properties of [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate?
[2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoyl]oxymethyl 1-(aminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139547657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).