N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide

C21H25BrN2O2 — CID 46801665

IUPACN-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)NC(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-4-13-26-20-11-5-17(6-12-20)14-24(3)15-21(25)23-16(2)18-7-9-19(22)10-8-18/h4-12,16H,1,13-15H2,2-3H3,(H,23,25)
InChIKeyDDEADOPBELHIFE-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.32
Rot. Bonds9

About N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide (PubChem CID 46801665) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
PubChem CID46801665
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
SMILESC=CCOc1ccc(CN(C)CC(=O)NC(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-4-13-26-20-11-5-17(6-12-20)14-24(3)15-21(25)23-16(2)18-7-9-19(22)10-8-18/h4-12,16H,1,13-15H2,2-3H3,(H,23,25)
InChIKeyDDEADOPBELHIFE-UHFFFAOYSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9168111
2-[(4-bromophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4876507
N-[1-(2-chlorophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide
CID 46801655
ethyl N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]carbamate
CID 9167602
N-[1-(4-bromophenyl)ethyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683956
N-[1-(4-bromophenyl)ethyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 55354120
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 9023731
2-[[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 40942275
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
2-[3-(4-fluorophenoxy)propyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46444841
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 9024530
N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide (CID 46801665) is N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide is C=CCOc1ccc(CN(C)CC(=O)NC(C)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide?
The InChIKey is DDEADOPBELHIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-4-13-26-20-11-5-17(6-12-20)14-24(3)15-21(25)23-16(2)18-7-9-19(22)10-8-18/h4-12,16H,1,13-15H2,2-3H3,(H,23,25).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide?
N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide has a molecular weight of 417.35 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 46801665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).