2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile

C37H43N3O8 — CID 134230989

IUPAC2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO
InChIInChI=1S/C37H43N3O8/c1-43-34-16-28(17-35(44-2)32(34)21-39-11-13-41)47-23-25-7-5-8-26(15-25)30-10-6-9-27(31(30)20-38)24-48-29-18-36(45-3)33(22-40-12-14-42)37(19-29)46-4/h5-10,15-19,39-42H,11-14,21-24H2,1-4H3
InChIKeyRFZZRQVVCHIAHA-UHFFFAOYSA-N
MW657.76 g/mol
LogP4.58
Rot. Bonds19

About 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile

2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile (PubChem CID 134230989) has the molecular formula C37H43N3O8 and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
PubChem CID134230989
Molecular FormulaC37H43N3O8
Molecular Weight657.76 g/mol
Exact Mass657.31
IUPAC Name2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO
InChIInChI=1S/C37H43N3O8/c1-43-34-16-28(17-35(44-2)32(34)21-39-11-13-41)47-23-25-7-5-8-26(15-25)30-10-6-9-27(31(30)20-38)24-48-29-18-36(45-3)33(22-40-12-14-42)37(19-29)46-4/h5-10,15-19,39-42H,11-14,21-24H2,1-4H3
InChIKeyRFZZRQVVCHIAHA-UHFFFAOYSA-N
XLogP4.58
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
CID 134230945
5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 134231725
5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134240528
2-[[2,6-dimethoxy-4-[[2-methyl-3-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]methoxy]phenyl]methylamino]ethanol
CID 121460134
2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 174802356
(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 121452790
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
1-[[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 121452789
2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
CID 174802348
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
CID 163212059
trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol
CID 121452770

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile (CID 134230989) is 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile is COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCCO)c(OC)c4)c3C#N)c2)cc(OC)c1CNCCO.
What is the InChIKey of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The InChIKey is RFZZRQVVCHIAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O8/c1-43-34-16-28(17-35(44-2)32(34)21-39-11-13-41)47-23-25-7-5-8-26(15-25)30-10-6-9-27(31(30)20-38)24-48-29-18-36(45-3)33(22-40-12-14-42)37(19-29)46-4/h5-10,15-19,39-42H,11-14,21-24H2,1-4H3.
What are the key properties of 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile has a molecular weight of 657.76 g/mol, XLogP of 4.58, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile is sourced from PubChem (CID 134230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).