[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium

C17H27BrN3O3+ — CID 9001450

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)NC(=O)NCCC(C)C)cc1Br
InChIInChI=1S/C17H26BrN3O3/c1-11(2)7-8-19-17(23)21-16(22)10-20-12(3)13-5-6-15(24-4)14(18)9-13/h5-6,9,11-12,20H,7-8,10H2,1-4H3,(H2,19,21,22,23)/p+1/t12-/m0/s1
InChIKeyCAWKHVMIBRJOKW-LBPRGKRZSA-O
MW401.33 g/mol
LogP1.95
Rot. Bonds8

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium (PubChem CID 9001450) has the molecular formula C17H27BrN3O3+ and a molecular weight of 401.33 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
PubChem CID9001450
Molecular FormulaC17H27BrN3O3+
Molecular Weight401.33 g/mol
Exact Mass400.12
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)NC(=O)NCCC(C)C)cc1Br
InChIInChI=1S/C17H26BrN3O3/c1-11(2)7-8-19-17(23)21-16(22)10-20-12(3)13-5-6-15(24-4)14(18)9-13/h5-6,9,11-12,20H,7-8,10H2,1-4H3,(H2,19,21,22,23)/p+1/t12-/m0/s1
InChIKeyCAWKHVMIBRJOKW-LBPRGKRZSA-O
XLogP1.95
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001563
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001565
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
CID 9000998

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium (CID 9001450) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium is COc1ccc([C@H](C)[NH2+]CC(=O)NC(=O)NCCC(C)C)cc1Br.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium?
The InChIKey is CAWKHVMIBRJOKW-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H26BrN3O3/c1-11(2)7-8-19-17(23)21-16(22)10-20-12(3)13-5-6-15(24-4)14(18)9-13/h5-6,9,11-12,20H,7-8,10H2,1-4H3,(H2,19,21,22,23)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium has a molecular weight of 401.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).