N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C22H27BrN2O4 — CID 100641853

IUPACN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27BrN2O4/c1-16(22(27)24-2)25(15-17-6-4-7-18(23)14-17)21(26)8-5-13-29-20-11-9-19(28-3)10-12-20/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyNBJJRJVSTDRMMC-INIZCTEOSA-N
MW463.37 g/mol
LogP3.78
Rot. Bonds10

About N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100641853) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100641853
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27BrN2O4/c1-16(22(27)24-2)25(15-17-6-4-7-18(23)14-17)21(26)8-5-13-29-20-11-9-19(28-3)10-12-20/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyNBJJRJVSTDRMMC-INIZCTEOSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.78
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

N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521290
N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132665871
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100645014
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
N-[(3-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132627569
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
(2S)-2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100642684
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100641853) is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is NBJJRJVSTDRMMC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-16(22(27)24-2)25(15-17-6-4-7-18(23)14-17)21(26)8-5-13-29-20-11-9-19(28-3)10-12-20/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 463.37 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100641853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).