methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

C16H20N2O3 — CID 79406170

IUPACmethyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2ccc(OC)cc2)[nH]1
InChIInChI=1S/C16H20N2O3/c1-11(12-4-7-14(20-2)8-5-12)17-10-13-6-9-15(18-13)16(19)21-3/h4-9,11,17-18H,10H2,1-3H3
InChIKeyLQAJTSBGQUPOGX-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.66
Rot. Bonds6

About methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79406170) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79406170
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2ccc(OC)cc2)[nH]1
InChIInChI=1S/C16H20N2O3/c1-11(12-4-7-14(20-2)8-5-12)17-10-13-6-9-15(18-13)16(19)21-3/h4-9,11,17-18H,10H2,1-3H3
InChIKeyLQAJTSBGQUPOGX-UHFFFAOYSA-N
XLogP2.66
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416448
methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416470
methyl 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367481
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415956
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
1-(4-methoxyphenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63001836
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
methyl 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367682

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (CID 79406170) is methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC(C)c2ccc(OC)cc2)[nH]1.
What is the InChIKey of methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LQAJTSBGQUPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(12-4-7-14(20-2)8-5-12)17-10-13-6-9-15(18-13)16(19)21-3/h4-9,11,17-18H,10H2,1-3H3.
What are the key properties of methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79406170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).