4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C18H25BrN2O2 — CID 8017183

IUPAC4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25BrN2O2/c1-12(2)16(18(23)20-15-6-4-3-5-7-15)21-17(22)13-8-10-14(19)11-9-13/h8-12,15-16H,3-7H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyLLRDJKCADLRGGP-INIZCTEOSA-N
MW381.31 g/mol
LogP3.65
Rot. Bonds5

About 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 8017183) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID8017183
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25BrN2O2/c1-12(2)16(18(23)20-15-6-4-3-5-7-15)21-17(22)13-8-10-14(19)11-9-13/h8-12,15-16H,3-7H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyLLRDJKCADLRGGP-INIZCTEOSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 8017183) is 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is LLRDJKCADLRGGP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-12(2)16(18(23)20-15-6-4-3-5-7-15)21-17(22)13-8-10-14(19)11-9-13/h8-12,15-16H,3-7H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 381.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 8017183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).