(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C25H30N3O+ — CID 7364676

IUPAC(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C25H29N3O/c1-21-8-3-4-11-24(21)19-28-14-6-12-25(28)20-27(13-7-15-29-2)18-23-10-5-9-22(16-23)17-26/h3-6,8-12,14,16H,7,13,15,18-20H2,1-2H3/p+1
InChIKeyCEIKULNQAJIWBE-UHFFFAOYSA-O
MW388.54 g/mol
LogP3.34
Rot. Bonds10

About (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7364676) has the molecular formula C25H30N3O+ and a molecular weight of 388.54 g/mol. Its IUPAC name is (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7364676
Molecular FormulaC25H30N3O+
Molecular Weight388.54 g/mol
Exact Mass388.24
IUPAC Name(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C25H29N3O/c1-21-8-3-4-11-24(21)19-28-14-6-12-25(28)20-27(13-7-15-29-2)18-23-10-5-9-22(16-23)17-26/h3-6,8-12,14,16H,7,13,15,18-20H2,1-2H3/p+1
InChIKeyCEIKULNQAJIWBE-UHFFFAOYSA-O
XLogP3.34
TPSA42.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415014
3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7207635
3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
CID 7365246
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019
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
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
cyclopropyl-[(2-methylphenyl)methyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7232138
(3-methoxycarbonylphenyl)methyl-(2-methoxyethyl)-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7418748
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
CID 3901462
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7364676) is (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is COCCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C.
What is the InChIKey of (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is CEIKULNQAJIWBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3O/c1-21-8-3-4-11-24(21)19-28-14-6-12-25(28)20-27(13-7-15-29-2)18-23-10-5-9-22(16-23)17-26/h3-6,8-12,14,16H,7,13,15,18-20H2,1-2H3/p+1.
What are the key properties of (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 388.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7364676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).