(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium

C19H21BrN3O2+ — CID 9039741

IUPAC(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H20BrN3O2/c1-23(12-15-11-16(20)5-8-18(15)25-2)13-19(24)22-17-6-3-14(4-7-17)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyMPSRPBZUQXBRKG-UHFFFAOYSA-O
MW403.30 g/mol
LogP2.18
Rot. Bonds7

About (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium

(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 9039741) has the molecular formula C19H21BrN3O2+ and a molecular weight of 403.30 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID9039741
Molecular FormulaC19H21BrN3O2+
Molecular Weight403.30 g/mol
Exact Mass402.08
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H20BrN3O2/c1-23(12-15-11-16(20)5-8-18(15)25-2)13-19(24)22-17-6-3-14(4-7-17)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyMPSRPBZUQXBRKG-UHFFFAOYSA-O
XLogP2.18
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 2657721
(5-bromo-2-methoxyphenyl)methyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylazanium
CID 9103940
2-(2-bromo-4,5-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261034
(5-bromo-2-methoxyphenyl)methyl-[2-(butylamino)-2-oxoethyl]-methylazanium
CID 8810475
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818401
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9103818
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136506
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805336

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium (CID 9039741) is (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium is COc1ccc(Br)cc1C[NH+](C)CC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is MPSRPBZUQXBRKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrN3O2/c1-23(12-15-11-16(20)5-8-18(15)25-2)13-19(24)22-17-6-3-14(4-7-17)9-10-21/h3-8,11H,9,12-13H2,1-2H3,(H,22,24)/p+1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium?
(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 403.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9039741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).