N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide

C21H24Cl2N2O2 — CID 10024349

IUPACN-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC1COCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O2/c22-19-7-6-17(10-20(19)23)13-25-8-9-27-15-18(14-25)12-24-21(26)11-16-4-2-1-3-5-16/h1-7,10,18H,8-9,11-15H2,(H,24,26)
InChIKeyISKWSYIUXWELOJ-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.80
Rot. Bonds6

About N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide

N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide (PubChem CID 10024349) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide
PubChem CID10024349
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC1COCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O2/c22-19-7-6-17(10-20(19)23)13-25-8-9-27-15-18(14-25)12-24-21(26)11-16-4-2-1-3-5-16/h1-7,10,18H,8-9,11-15H2,(H,24,26)
InChIKeyISKWSYIUXWELOJ-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
N-[[(2S,5S)-4-[(3,4-dichlorophenyl)methyl]-5-methylmorpholin-2-yl]methyl]-2-phenylacetamide
CID 68881261
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 142811336
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 85330039
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(5-methyl-2-phenyl-2H-1,3-oxazol-3-yl)acetamide
CID 22115349
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
CID 10392176
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(5-hydroxy-4-oxopyran-2-yl)acetamide
CID 142811416
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
CID 68964587
2-amino-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553008
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide (CID 10024349) is N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCC1COCCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide?
The InChIKey is ISKWSYIUXWELOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c22-19-7-6-17(10-20(19)23)13-25-8-9-27-15-18(14-25)12-24-21(26)11-16-4-2-1-3-5-16/h1-7,10,18H,8-9,11-15H2,(H,24,26).
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide?
N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide has a molecular weight of 407.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 10024349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).