N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C25H33BrN2O3 — CID 100734684

IUPACN-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C25H33BrN2O3/c1-18(2)16-27-25(30)20(4)28(17-21-9-11-22(26)12-10-21)24(29)6-5-15-31-23-13-7-19(3)8-14-23/h7-14,18,20H,5-6,15-17H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyMSHUHVCFHGNRBF-FQEVSTJZSA-N
MW489.45 g/mol
LogP5.11
Rot. Bonds11

About N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100734684) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100734684
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC NameN-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C25H33BrN2O3/c1-18(2)16-27-25(30)20(4)28(17-21-9-11-22(26)12-10-21)24(29)6-5-15-31-23-13-7-19(3)8-14-23/h7-14,18,20H,5-6,15-17H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyMSHUHVCFHGNRBF-FQEVSTJZSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132709884
N-[(4-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132616328
2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724204
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734652
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731338
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 132660505
2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132704751
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 100734684) is N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(OCCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is MSHUHVCFHGNRBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-18(2)16-27-25(30)20(4)28(17-21-9-11-22(26)12-10-21)24(29)6-5-15-31-23-13-7-19(3)8-14-23/h7-14,18,20H,5-6,15-17H2,1-4H3,(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 489.45 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100734684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).