2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide

C22H29ClN2O3 — CID 70507072

IUPAC2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(C)CCNCC(OC)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2O3/c1-16(17-7-9-20(10-8-17)28-15-22(26)24-2)11-12-25-14-21(27-3)18-5-4-6-19(23)13-18/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyDMCHWNYKMJWKMC-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.94
Rot. Bonds11

About 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide

2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide (PubChem CID 70507072) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide
PubChem CID70507072
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(C)CCNCC(OC)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2O3/c1-16(17-7-9-20(10-8-17)28-15-22(26)24-2)11-12-25-14-21(27-3)18-5-4-6-19(23)13-18/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyDMCHWNYKMJWKMC-UHFFFAOYSA-N
XLogP3.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 90622980
2-amino-N-[2-(3-chlorophenyl)-2-methoxyethyl]acetamide;hydrochloride
CID 119337049
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111508956
2-(3-chlorophenoxy)-N-(methylcarbamoyl)acetamide
CID 2707679
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 8710396
N-(3-chlorophenyl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 63364131
(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
CID 96517717
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-cyanophenoxy)acetamide
CID 7503511
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
ethyl 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7471705
2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 99133008

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide (CID 70507072) is 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(C(C)CCNCC(OC)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide?
The InChIKey is DMCHWNYKMJWKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-16(17-7-9-20(10-8-17)28-15-22(26)24-2)11-12-25-14-21(27-3)18-5-4-6-19(23)13-18/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide?
2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 404.94 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 70507072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).