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

C26H42N2O — CID 42794821

IUPAC1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
SMILESCCCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H42N2O/c1-7-9-25(29)20-27(17-15-21(2)3)19-24-10-8-16-28(24)18-22-11-13-23(14-12-22)26(4,5)6/h8,10-14,16,21,25,29H,7,9,15,17-20H2,1-6H3
InChIKeyLGKXTXXUQIVKBQ-UHFFFAOYSA-N
MW398.64 g/mol
LogP5.84
Rot. Bonds11

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

1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol (PubChem CID 42794821) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol.

Molecular Properties

Compound Name1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
PubChem CID42794821
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
SMILESCCCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H42N2O/c1-7-9-25(29)20-27(17-15-21(2)3)19-24-10-8-16-28(24)18-22-11-13-23(14-12-22)26(4,5)6/h8,10-14,16,21,25,29H,7,9,15,17-20H2,1-6H3
InChIKeyLGKXTXXUQIVKBQ-UHFFFAOYSA-N
XLogP5.84
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-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
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
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
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612
ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7350393
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol?
The IUPAC name of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol (CID 42794821) is 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol.
What is the SMILES notation for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol?
The canonical SMILES for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol is CCCC(O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol?
The InChIKey is LGKXTXXUQIVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O/c1-7-9-25(29)20-27(17-15-21(2)3)19-24-10-8-16-28(24)18-22-11-13-23(14-12-22)26(4,5)6/h8,10-14,16,21,25,29H,7,9,15,17-20H2,1-6H3.
What are the key properties of 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol?
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol has a molecular weight of 398.64 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol is sourced from PubChem (CID 42794821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).