(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide

C22H27BrN2O3 — CID 100654834

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-15(2)19-7-5-6-8-20(19)28-14-21(26)25(16(3)22(27)24-4)13-17-9-11-18(23)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOPHCRNFZNYAJQW-MRXNPFEDSA-N
MW447.37 g/mol
LogP4.11
Rot. Bonds8

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100654834) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100654834
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-15(2)19-7-5-6-8-20(19)28-14-21(26)25(16(3)22(27)24-4)13-17-9-11-18(23)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOPHCRNFZNYAJQW-MRXNPFEDSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[(4-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 132657455
2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132614233
(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100652558
2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132610978
(2R)-2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566219
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132665355
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132611712
(2R)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100561244
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132947940
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 132710989
2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259274
2-[(4-bromophenyl)methyl-(2-phenylacetyl)amino]-N-methylpropanamide
CID 132763037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide (CID 100654834) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is OPHCRNFZNYAJQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-15(2)19-7-5-6-8-20(19)28-14-21(26)25(16(3)22(27)24-4)13-17-9-11-18(23)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 447.37 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100654834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).