methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate

C17H22N2O2 — CID 115463201

IUPACmethyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate
SMILESCNC(C)c1ccn(Cc2ccccc2CC(=O)OC)c1
InChIInChI=1S/C17H22N2O2/c1-13(18-2)15-8-9-19(11-15)12-16-7-5-4-6-14(16)10-17(20)21-3/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyIXOVNGBXXBRMCG-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate

methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate (PubChem CID 115463201) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate
PubChem CID115463201
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate
SMILESCNC(C)c1ccn(Cc2ccccc2CC(=O)OC)c1
InChIInChI=1S/C17H22N2O2/c1-13(18-2)15-8-9-19(11-15)12-16-7-5-4-6-14(16)10-17(20)21-3/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyIXOVNGBXXBRMCG-UHFFFAOYSA-N
XLogP2.53
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[2-[[4-(methylaminomethyl)imidazol-1-yl]methyl]phenyl]acetate
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N-methyl-1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]ethanamine
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methyl 2-[2-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetate
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methyl 2-[2-[(3-amino-5-bromo-4-oxo-1-pyridinyl)methyl]phenyl]acetate
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methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
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N-methyl-1-[1-(2-methylpropyl)pyrrol-3-yl]ethanamine
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2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-N-(2-methylphenyl)acetamide
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methyl 2-[2-(2-oxopropyl)phenyl]acetate
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6-[3-[1-(methylamino)ethyl]pyrrol-1-yl]hexan-1-ol
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N-(2-bromophenyl)-2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]acetamide
CID 79098643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate (CID 115463201) is methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate is CNC(C)c1ccn(Cc2ccccc2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate?
The InChIKey is IXOVNGBXXBRMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(18-2)15-8-9-19(11-15)12-16-7-5-4-6-14(16)10-17(20)21-3/h4-9,11,13,18H,10,12H2,1-3H3.
What are the key properties of methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate?
methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate has a molecular weight of 286.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 115463201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).