(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide

C23H29BrN2O4 — CID 100565293

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O4/c1-4-5-13-25-23(28)17(2)26(15-18-7-6-8-19(24)14-18)22(27)16-30-21-11-9-20(29-3)10-12-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyTUFBUSKWPBMMQW-QGZVFWFLSA-N
MW477.40 g/mol
LogP4.17
Rot. Bonds11

About (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 100565293) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID100565293
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O4/c1-4-5-13-25-23(28)17(2)26(15-18-7-6-8-19(24)14-18)22(27)16-30-21-11-9-20(29-3)10-12-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyTUFBUSKWPBMMQW-QGZVFWFLSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
CID 133152029
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729378
N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132710468
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194707
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 132708331
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132732321
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133151995

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide (CID 100565293) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is TUFBUSKWPBMMQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-4-5-13-25-23(28)17(2)26(15-18-7-6-8-19(24)14-18)22(27)16-30-21-11-9-20(29-3)10-12-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 477.40 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100565293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).