1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol

C23H36N2O3 — CID 42794817

IUPAC1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
SMILESCOCCN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)CC(O)COC
InChIInChI=1S/C23H36N2O3/c1-23(2,3)20-10-8-19(9-11-20)15-25-12-6-7-21(25)16-24(13-14-27-4)17-22(26)18-28-5/h6-12,22,26H,13-18H2,1-5H3
InChIKeyMLBFMHHXPZJKCV-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.29
Rot. Bonds11

About 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol

1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol (PubChem CID 42794817) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
PubChem CID42794817
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
SMILESCOCCN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)CC(O)COC
InChIInChI=1S/C23H36N2O3/c1-23(2,3)20-10-8-19(9-11-20)15-25-12-6-7-21(25)16-24(13-14-27-4)17-22(26)18-28-5/h6-12,22,26H,13-18H2,1-5H3
InChIKeyMLBFMHHXPZJKCV-UHFFFAOYSA-N
XLogP3.29
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol with MolForge

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Related Compounds

1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
N-[(4-tert-butylphenyl)methyl]-2-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 7296815
2-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-2-methylpropan-1-ol
CID 7265329
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 7249283
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42794916

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol (CID 42794817) is 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol is COCCN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)CC(O)COC.
What is the InChIKey of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol?
The InChIKey is MLBFMHHXPZJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-23(2,3)20-10-8-19(9-11-20)15-25-12-6-7-21(25)16-24(13-14-27-4)17-22(26)18-28-5/h6-12,22,26H,13-18H2,1-5H3.
What are the key properties of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol?
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol has a molecular weight of 388.55 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 42794817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).