(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C24H31BrN2O3 — CID 100635163

IUPAC(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-4-14-26-24(29)22(5-2)27(15-13-19-9-7-6-8-10-19)23(28)17-30-20-11-12-21(25)18(3)16-20/h6-12,16,22H,4-5,13-15,17H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyIBDDAFFPMJDKIV-JOCHJYFZSA-N
MW475.43 g/mol
LogP4.51
Rot. Bonds11

About (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100635163) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100635163
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-4-14-26-24(29)22(5-2)27(15-13-19-9-7-6-8-10-19)23(28)17-30-20-11-12-21(25)18(3)16-20/h6-12,16,22H,4-5,13-15,17H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyIBDDAFFPMJDKIV-JOCHJYFZSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513584
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132723773
(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637813
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635735
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609472
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132723771
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2R)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100635750
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635612
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100635163) is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is IBDDAFFPMJDKIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-4-14-26-24(29)22(5-2)27(15-13-19-9-7-6-8-10-19)23(28)17-30-20-11-12-21(25)18(3)16-20/h6-12,16,22H,4-5,13-15,17H2,1-3H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 475.43 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).