acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile

C32H31BrClN3O3 — CID 138488039

IUPACacetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)=O.CCC(N)c1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C30H26BrClN2O2.C2H5NO/c1-2-27(34)25-15-26(32)29(16-28(25)35-18-21-9-6-8-20(14-21)17-33)36-19-23-12-7-13-24(30(23)31)22-10-4-3-5-11-22;1-2(3)4/h3-16,27H,2,18-19,34H2,1H3;1H3,(H2,3,4)
InChIKeyZYHAERREANCXTF-UHFFFAOYSA-N
MW620.98 g/mol
LogP7.70
Rot. Bonds9

About acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile

acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile (PubChem CID 138488039) has the molecular formula C32H31BrClN3O3 and a molecular weight of 620.98 g/mol. Its IUPAC name is acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Nameacetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
PubChem CID138488039
Molecular FormulaC32H31BrClN3O3
Molecular Weight620.98 g/mol
Exact Mass619.12
IUPAC Nameacetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)=O.CCC(N)c1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C30H26BrClN2O2.C2H5NO/c1-2-27(34)25-15-26(32)29(16-28(25)35-18-21-9-6-8-20(14-21)17-33)36-19-23-12-7-13-24(30(23)31)22-10-4-3-5-11-22;1-2(3)4/h3-16,27H,2,18-19,34H2,1H3;1H3,(H2,3,4)
InChIKeyZYHAERREANCXTF-UHFFFAOYSA-N
XLogP7.70
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid
CID 163413282
3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 160757945
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
CID 138488067
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166854881
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156787051
3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
CID 175413603

Frequently Asked Questions

What is the IUPAC name of acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile?
The IUPAC name of acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile (CID 138488039) is acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile.
What is the SMILES notation for acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile?
The canonical SMILES for acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile is CC(N)=O.CCC(N)c1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccc(C#N)c1.
What is the InChIKey of acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile?
The InChIKey is ZYHAERREANCXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClN2O2.C2H5NO/c1-2-27(34)25-15-26(32)29(16-28(25)35-18-21-9-6-8-20(14-21)17-33)36-19-23-12-7-13-24(30(23)31)22-10-4-3-5-11-22;1-2(3)4/h3-16,27H,2,18-19,34H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile?
acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile has a molecular weight of 620.98 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 138488039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).