(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide

C24H28BrClN2O3 — CID 100563702

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C24H28BrClN2O3/c1-17(24(30)27-20-10-3-2-4-11-20)28(15-18-8-7-9-19(25)14-18)23(29)16-31-22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,2-4,10-11,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyAUKWUOWDAUWBMV-KRWDZBQOSA-N
MW507.86 g/mol
LogP5.35
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100563702) has the molecular formula C24H28BrClN2O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100563702
Molecular FormulaC24H28BrClN2O3
Molecular Weight507.86 g/mol
Exact Mass506.10
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C24H28BrClN2O3/c1-17(24(30)27-20-10-3-2-4-11-20)28(15-18-8-7-9-19(25)14-18)23(29)16-31-22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,2-4,10-11,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeyAUKWUOWDAUWBMV-KRWDZBQOSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194635
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563748
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175167
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505210
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196774
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199031
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565267
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505437
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100548540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100563702) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is AUKWUOWDAUWBMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28BrClN2O3/c1-17(24(30)27-20-10-3-2-4-11-20)28(15-18-8-7-9-19(25)14-18)23(29)16-31-22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,2-4,10-11,15-16H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 507.86 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100563702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).