[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid

C22H26BrNO2 — CID 89131350

IUPAC[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
SMILESC=C(C)C[C@@H](CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H26BrNO2/c1-16(2)15-20(19-7-5-4-6-8-19)13-14-24(22(25)26)17(3)18-9-11-21(23)12-10-18/h4-12,17,20H,1,13-15H2,2-3H3,(H,25,26)/t17-,20+/m0/s1
InChIKeyAADZFXZJVZTEDC-FXAWDEMLSA-N
MW416.36 g/mol
LogP6.63
Rot. Bonds8

About [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid

[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid (PubChem CID 89131350) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
PubChem CID89131350
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
SMILESC=C(C)C[C@@H](CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H26BrNO2/c1-16(2)15-20(19-7-5-4-6-8-19)13-14-24(22(25)26)17(3)18-9-11-21(23)12-10-18/h4-12,17,20H,1,13-15H2,2-3H3,(H,25,26)/t17-,20+/m0/s1
InChIKeyAADZFXZJVZTEDC-FXAWDEMLSA-N
XLogP6.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-N-(2,4-dimethylpent-4-enyl)propanamide
CID 91109484
1-(4-bromophenyl)ethyl-(4-oxo-4-phenylbutyl)carbamic acid
CID 123186255
1-phenylethyl(propyl)carbamic acid
CID 57360234
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
(1-chloro-5-methylhex-5-en-3-yl)benzene
CID 91565278
[(1S)-1-(3-hydroxyphenyl)ethyl]-(3-phenylbutyl)carbamic acid
CID 66857029
[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 90346607
[(1S)-1-[4-[3-(aminomethyl)phenyl]phenyl]ethyl]-[(3S)-6-hydroxy-3-phenylhexyl]carbamic acid
CID 71032849
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
CID 89134987
CID 89134987
[(1S)-1-(4-bromophenyl)ethyl]-[(2R)-5-hydroxy-2,5-dimethyl-2-phenylhexyl]carbamic acid
CID 118929007
(5-cyano-5-methyl-3-phenylhexyl)-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 70952832

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid (CID 89131350) is [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid is C=C(C)C[C@@H](CCN(C(=O)O)[C@@H](C)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid?
The InChIKey is AADZFXZJVZTEDC-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-16(2)15-20(19-7-5-4-6-8-19)13-14-24(22(25)26)17(3)18-9-11-21(23)12-10-18/h4-12,17,20H,1,13-15H2,2-3H3,(H,25,26)/t17-,20+/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid?
[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid has a molecular weight of 416.36 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid is sourced from PubChem (CID 89131350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).