[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

C21H26BrN2O2+ — CID 8770636

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C2CC2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-15(17-5-7-18(22)8-6-17)23-21(25)14-24(19-9-10-19)13-16-3-11-20(26-2)12-4-16/h3-8,11-12,15,19H,9-10,13-14H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyZYBNTCLASJPRFM-HNNXBMFYSA-O
MW418.36 g/mol
LogP2.88
Rot. Bonds8

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 8770636) has the molecular formula C21H26BrN2O2+ and a molecular weight of 418.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID8770636
Molecular FormulaC21H26BrN2O2+
Molecular Weight418.36 g/mol
Exact Mass417.12
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C2CC2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-15(17-5-7-18(22)8-6-17)23-21(25)14-24(19-9-10-19)13-16-3-11-20(26-2)12-4-16/h3-8,11-12,15,19H,9-10,13-14H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyZYBNTCLASJPRFM-HNNXBMFYSA-O
XLogP2.88
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770037
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761145
2-(4-methoxyphenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060669
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81370298
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8539990
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 28560333
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156
2-[[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 40942275
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28543890

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (CID 8770636) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C2CC2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is ZYBNTCLASJPRFM-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25BrN2O2/c1-15(17-5-7-18(22)8-6-17)23-21(25)14-24(19-9-10-19)13-16-3-11-20(26-2)12-4-16/h3-8,11-12,15,19H,9-10,13-14H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 418.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8770636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).