methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate

C15H21BrN2O3 — CID 8539784

IUPACmethyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-18(10-12-5-7-13(16)8-6-12)11-14(19)17-9-3-4-15(20)21-2/h5-8H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyNHVHSYYFBXKCEO-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.95
Rot. Bonds8

About methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate

methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate (PubChem CID 8539784) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
PubChem CID8539784
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Namemethyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-18(10-12-5-7-13(16)8-6-12)11-14(19)17-9-3-4-15(20)21-2/h5-8H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyNHVHSYYFBXKCEO-UHFFFAOYSA-N
XLogP1.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate 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

2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 47006314
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
CID 78818348
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
2-[(4-bromophenyl)methyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2541418
methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate
CID 34153497
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate (CID 8539784) is methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate?
The InChIKey is NHVHSYYFBXKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-18(10-12-5-7-13(16)8-6-12)11-14(19)17-9-3-4-15(20)21-2/h5-8H,3-4,9-11H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate?
methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate has a molecular weight of 357.25 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 8539784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).