[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate

C19H27N3O4 — CID 66746064

IUPAC[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCCCCCOc1cccc(N)c1C#N
InChIInChI=1S/C19H27N3O4/c1-14(23)26-19(2,3)18(24)22-11-6-4-5-7-12-25-17-10-8-9-16(21)15(17)13-20/h8-10H,4-7,11-12,21H2,1-3H3,(H,22,24)
InChIKeyIZOVBOSFLMMBOC-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.54
Rot. Bonds10

About [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 66746064) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID66746064
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCCCCCOc1cccc(N)c1C#N
InChIInChI=1S/C19H27N3O4/c1-14(23)26-19(2,3)18(24)22-11-6-4-5-7-12-25-17-10-8-9-16(21)15(17)13-20/h8-10H,4-7,11-12,21H2,1-3H3,(H,22,24)
InChIKeyIZOVBOSFLMMBOC-UHFFFAOYSA-N
XLogP2.54
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
CID 66746036
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
CID 67400011
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 158310989
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
tert-butyl N-[1-[(3-amino-2-cyanophenoxy)methyl]cyclobutyl]carbamate
CID 90372614
2-amino-6-[(2R)-2-aminopropoxy]benzonitrile
CID 66746385
[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
CID 66746462
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827

Frequently Asked Questions

What is the IUPAC name of [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 66746064) is [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCCCCCCOc1cccc(N)c1C#N.
What is the InChIKey of [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is IZOVBOSFLMMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14(23)26-19(2,3)18(24)22-11-6-4-5-7-12-25-17-10-8-9-16(21)15(17)13-20/h8-10H,4-7,11-12,21H2,1-3H3,(H,22,24).
What are the key properties of [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 361.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 66746064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).