2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C22H29BrN2O4 — CID 11841956

IUPAC2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C22H29BrN2O4/c1-3-18(14-26)25-13-17-11-20(28-2)21(12-19(17)23)29-15-22(27)24-10-9-16-7-5-4-6-8-16/h4-8,11-12,18,25-26H,3,9-10,13-15H2,1-2H3,(H,24,27)
InChIKeyCRPWAPUJANUYFV-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.06
Rot. Bonds12

About 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 11841956) has the molecular formula C22H29BrN2O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID11841956
Molecular FormulaC22H29BrN2O4
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C22H29BrN2O4/c1-3-18(14-26)25-13-17-11-20(28-2)21(12-19(17)23)29-15-22(27)24-10-9-16-7-5-4-6-8-16/h4-8,11-12,18,25-26H,3,9-10,13-15H2,1-2H3,(H,24,27)
InChIKeyCRPWAPUJANUYFV-UHFFFAOYSA-N
XLogP3.06
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide 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-{5-Bromo-4-[(butylamino)methyl]-2-methoxyphenoxy}acetamide
CID 1817942
2-{5-Bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}acetamide
CID 2240591
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
N-benzyl-2-{5-bromo-4-[(isobutylamino)methyl]-2-methoxyphenoxy}acetamide
CID 979927
N-(4-bromophenyl)-2-(4-{[(2-hydroxyethyl)amino]methyl}-2-methoxyphenoxy)acetamide
CID 2215048
2-{5-bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}-N-phenylacetamide
CID 2217340
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2398692
N-(tert-butyl)-2-(2-ethoxy-4-{[(2-hydroxyethyl)amino]methyl}phenoxy)acetamide hydrochloride
CID 2950217
N-[4-(benzyloxy)-2-bromo-5-methoxybenzyl]cyclopentanamine hydrochloride
CID 2950311
2-{[4-(Benzyloxy)-3-bromo-5-methoxybenzyl]amino}-2-methyl-1-propanol hydrochloride
CID 2951198
N-{3-bromo-5-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzyl}-1-butanamine hydrochloride
CID 2960112
2-(2-Bromo-6-ethoxy-4-{[(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenoxy)-acetamide
CID 2964128

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 11841956) is 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is CCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br.
What is the InChIKey of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is CRPWAPUJANUYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4/c1-3-18(14-26)25-13-17-11-20(28-2)21(12-19(17)23)29-15-22(27)24-10-9-16-7-5-4-6-8-16/h4-8,11-12,18,25-26H,3,9-10,13-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 465.39 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 11841956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).