(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium

C20H26BrN2O3+ — CID 8539990

IUPAC(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN2O3/c1-14(18-11-17(25-3)9-10-19(18)26-4)22-20(24)13-23(2)12-15-5-7-16(21)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyAYIWEQMOTNMFBL-AWEZNQCLSA-O
MW422.34 g/mol
LogP2.36
Rot. Bonds8

About (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium

(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8539990) has the molecular formula C20H26BrN2O3+ and a molecular weight of 422.34 g/mol. Its IUPAC name is (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8539990
Molecular FormulaC20H26BrN2O3+
Molecular Weight422.34 g/mol
Exact Mass421.11
IUPAC Name(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN2O3/c1-14(18-11-17(25-3)9-10-19(18)26-4)22-20(24)13-23(2)12-15-5-7-16(21)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyAYIWEQMOTNMFBL-AWEZNQCLSA-O
XLogP2.36
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9137393
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786234
2-(3-bromophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100702613
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
2-(4-bromophenyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 51144672
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761145
3-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 31948443
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 28560333

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium (CID 8539990) is (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium is COc1ccc(OC)c([C@H](C)NC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is AYIWEQMOTNMFBL-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H25BrN2O3/c1-14(18-11-17(25-3)9-10-19(18)26-4)22-20(24)13-23(2)12-15-5-7-16(21)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1.
What are the key properties of (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 422.34 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8539990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).