5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile

C26H34N2O6 — CID 14011555

IUPAC5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCOc1ccc(CCNCC(O)COc2ccc(OCCOCC3CC3)cc2C#N)cc1OC
InChIInChI=1S/C26H34N2O6/c1-30-25-7-5-19(13-26(25)31-2)9-10-28-16-22(29)18-34-24-8-6-23(14-21(24)15-27)33-12-11-32-17-20-3-4-20/h5-8,13-14,20,22,28-29H,3-4,9-12,16-18H2,1-2H3
InChIKeyBQYKTWZVHBLFOO-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.95
Rot. Bonds16

About 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile

5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 14011555) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID14011555
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCOc1ccc(CCNCC(O)COc2ccc(OCCOCC3CC3)cc2C#N)cc1OC
InChIInChI=1S/C26H34N2O6/c1-30-25-7-5-19(13-26(25)31-2)9-10-28-16-22(29)18-34-24-8-6-23(14-21(24)15-27)33-12-11-32-17-20-3-4-20/h5-8,13-14,20,22,28-29H,3-4,9-12,16-18H2,1-2H3
InChIKeyBQYKTWZVHBLFOO-UHFFFAOYSA-N
XLogP2.95
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile 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

(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide
CID 88626344
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471099
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 117068425
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile (CID 14011555) is 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile is COc1ccc(CCNCC(O)COc2ccc(OCCOCC3CC3)cc2C#N)cc1OC.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is BQYKTWZVHBLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-30-25-7-5-19(13-26(25)31-2)9-10-28-16-22(29)18-34-24-8-6-23(14-21(24)15-27)33-12-11-32-17-20-3-4-20/h5-8,13-14,20,22,28-29H,3-4,9-12,16-18H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile?
5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 470.57 g/mol, XLogP of 2.95, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 14011555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).