[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate

C16H28N2O4 — CID 24715498

IUPAC[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1cccn1C
InChIInChI=1S/C16H28N2O4/c1-4-6-16(20)22-13-15(19)12-18(9-10-21-3)11-14-7-5-8-17(14)2/h5,7-8,15,19H,4,6,9-13H2,1-3H3
InChIKeyGTZLLSPIMMGDHY-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.18
Rot. Bonds11

About [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate

[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate (PubChem CID 24715498) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
PubChem CID24715498
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1cccn1C
InChIInChI=1S/C16H28N2O4/c1-4-6-16(20)22-13-15(19)12-18(9-10-21-3)11-14-7-5-8-17(14)2/h5,7-8,15,19H,4,6,9-13H2,1-3H3
InChIKeyGTZLLSPIMMGDHY-UHFFFAOYSA-N
XLogP1.18
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 42841544
1-[(1-methylpyrrol-2-yl)methyl-propylamino]hex-5-en-2-ol
CID 24714414
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4034455

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate?
The IUPAC name of [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate (CID 24715498) is [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate.
What is the SMILES notation for [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate?
The canonical SMILES for [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate is CCCC(=O)OCC(O)CN(CCOC)Cc1cccn1C.
What is the InChIKey of [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate?
The InChIKey is GTZLLSPIMMGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-4-6-16(20)22-13-15(19)12-18(9-10-21-3)11-14-7-5-8-17(14)2/h5,7-8,15,19H,4,6,9-13H2,1-3H3.
What are the key properties of [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate?
[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate has a molecular weight of 312.41 g/mol, XLogP of 1.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate is sourced from PubChem (CID 24715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).