[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

C22H32N2O4 — CID 7418940

IUPAC[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCOC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-3-8-22(26)28-18-21(25)17-23(13-14-27-2)16-20-11-7-12-24(20)15-19-9-5-4-6-10-19/h4-7,9-12,21,25H,3,8,13-18H2,1-2H3/t21-/m1/s1
InChIKeyNCBZLPKCCYOCDE-OAQYLSRUSA-N
MW388.51 g/mol
LogP2.69
Rot. Bonds13

About [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 7418940) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID7418940
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCOC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-3-8-22(26)28-18-21(25)17-23(13-14-27-2)16-20-11-7-12-24(20)15-19-9-5-4-6-10-19/h4-7,9-12,21,25H,3,8,13-18H2,1-2H3/t21-/m1/s1
InChIKeyNCBZLPKCCYOCDE-OAQYLSRUSA-N
XLogP2.69
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
CID 24715498
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 7249283
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 7495557
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (CID 7418940) is [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(CCOC)Cc1cccn1Cc1ccccc1.
What is the InChIKey of [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is NCBZLPKCCYOCDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-3-8-22(26)28-18-21(25)17-23(13-14-27-2)16-20-11-7-12-24(20)15-19-9-5-4-6-10-19/h4-7,9-12,21,25H,3,8,13-18H2,1-2H3/t21-/m1/s1.
What are the key properties of [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 388.51 g/mol, XLogP of 2.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 7418940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).