3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium

C20H29N2O+ — CID 7365246

IUPAC3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CCCOC)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C20H28N2O/c1-4-12-21(13-8-15-23-3)17-20-11-7-14-22(20)16-19-10-6-5-9-18(19)2/h4-7,9-11,14H,1,8,12-13,15-17H2,2-3H3/p+1
InChIKeyBUCARALZBXYHRG-UHFFFAOYSA-O
MW313.47 g/mol
LogP2.45
Rot. Bonds10

About 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium

3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium (PubChem CID 7365246) has the molecular formula C20H29N2O+ and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
PubChem CID7365246
Molecular FormulaC20H29N2O+
Molecular Weight313.47 g/mol
Exact Mass313.23
IUPAC Name3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CCCOC)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C20H28N2O/c1-4-12-21(13-8-15-23-3)17-20-11-7-14-22(20)16-19-10-6-5-9-18(19)2/h4-7,9-11,14H,1,8,12-13,15-17H2,2-3H3/p+1
InChIKeyBUCARALZBXYHRG-UHFFFAOYSA-O
XLogP2.45
TPSA18.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364676
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
CID 7327700
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415014
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019
3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7207635
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820
methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7287502
cyclopropyl-[(2-methylphenyl)methyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7232138
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium?
The IUPAC name of 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium (CID 7365246) is 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium.
What is the SMILES notation for 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium?
The canonical SMILES for 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium is C=CC[NH+](CCCOC)Cc1cccn1Cc1ccccc1C.
What is the InChIKey of 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium?
The InChIKey is BUCARALZBXYHRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O/c1-4-12-21(13-8-15-23-3)17-20-11-7-14-22(20)16-19-10-6-5-9-18(19)2/h4-7,9-11,14H,1,8,12-13,15-17H2,2-3H3/p+1.
What are the key properties of 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium?
3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium has a molecular weight of 313.47 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium is sourced from PubChem (CID 7365246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).