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

C24H28N3O+ — CID 7415014

IUPAC(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C24H27N3O/c1-20-7-3-4-10-23(20)18-27-12-6-11-24(27)19-26(13-14-28-2)17-22-9-5-8-21(15-22)16-25/h3-12,15H,13-14,17-19H2,1-2H3/p+1
InChIKeyHFKFHNLHWROXKQ-UHFFFAOYSA-O
MW374.51 g/mol
LogP2.95
Rot. Bonds9

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

(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7415014) has the molecular formula C24H28N3O+ and a molecular weight of 374.51 g/mol. Its IUPAC name is (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7415014
Molecular FormulaC24H28N3O+
Molecular Weight374.51 g/mol
Exact Mass374.22
IUPAC Name(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C24H27N3O/c1-20-7-3-4-10-23(20)18-27-12-6-11-24(27)19-26(13-14-28-2)17-22-9-5-8-21(15-22)16-25/h3-12,15H,13-14,17-19H2,1-2H3/p+1
InChIKeyHFKFHNLHWROXKQ-UHFFFAOYSA-O
XLogP2.95
TPSA42.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364676
[(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
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
(3-methoxycarbonylphenyl)methyl-(2-methoxyethyl)-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7418748
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
2-methoxyethyl-[(4-methoxyphenyl)methyl]-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7439348
cyclopropyl-[(2-methylphenyl)methyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7232138
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7415014) is (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is COCC[NH+](Cc1cccc(C#N)c1)Cc1cccn1Cc1ccccc1C.
What is the InChIKey of (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is HFKFHNLHWROXKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O/c1-20-7-3-4-10-23(20)18-27-12-6-11-24(27)19-26(13-14-28-2)17-22-9-5-8-21(15-22)16-25/h3-12,15H,13-14,17-19H2,1-2H3/p+1.
What are the key properties of (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 374.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7415014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).