3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid

C17H22BrNO3 — CID 2907790

IUPAC3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Br)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10-11H2,(H,19,22)(H,20,21)
InChIKeyHBBWWFKSNWMTTN-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.53
Rot. Bonds6

About 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid

3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 2907790) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid
PubChem CID2907790
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Br)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10-11H2,(H,19,22)(H,20,21)
InChIKeyHBBWWFKSNWMTTN-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid (CID 2907790) is 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid is O=C(O)CC(Cc1ccc(Br)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid?
The InChIKey is HBBWWFKSNWMTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid?
3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 368.27 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2907790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).