2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile

C29H33N3O3 — CID 174802348

IUPAC2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCCN1CCCC1
InChIInChI=1S/C29H33N3O3/c1-33-28-17-24(18-29(34-2)27(28)20-31-13-16-32-14-7-8-15-32)35-21-23-10-4-6-12-26(23)25-11-5-3-9-22(25)19-30/h3-6,9-12,17-18,31H,7-8,13-16,20-21H2,1-2H3
InChIKeyKQQNOWRRQAMALA-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.01
Rot. Bonds11

About 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile

2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile (PubChem CID 174802348) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
PubChem CID174802348
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCCN1CCCC1
InChIInChI=1S/C29H33N3O3/c1-33-28-17-24(18-29(34-2)27(28)20-31-13-16-32-14-7-8-15-32)35-21-23-10-4-6-12-26(23)25-11-5-3-9-22(25)19-30/h3-6,9-12,17-18,31H,7-8,13-16,20-21H2,1-2H3
InChIKeyKQQNOWRRQAMALA-UHFFFAOYSA-N
XLogP5.01
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 174802356
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 134230989
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
CID 134230945
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
2-[[2,6-dimethoxy-4-[[2-methyl-3-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]methoxy]phenyl]methylamino]ethanol
CID 121460134
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile
CID 118401018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile (CID 174802348) is 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile is COc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCCN1CCCC1.
What is the InChIKey of 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile?
The InChIKey is KQQNOWRRQAMALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-33-28-17-24(18-29(34-2)27(28)20-31-13-16-32-14-7-8-15-32)35-21-23-10-4-6-12-26(23)25-11-5-3-9-22(25)19-30/h3-6,9-12,17-18,31H,7-8,13-16,20-21H2,1-2H3.
What are the key properties of 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile?
2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile has a molecular weight of 471.60 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile is sourced from PubChem (CID 174802348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).