4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride

C27H25ClN2O3 — CID 122180452

IUPAC4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
SMILESCc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIInChI=1S/C27H24N2O3.ClH/c1-19-13-24-11-12-25(14-26(24)32-27(19)30)31-18-23-9-7-22(8-10-23)17-29(2)16-21-5-3-20(15-28)4-6-21;/h3-14H,16-18H2,1-2H3;1H
InChIKeyOECSWYUPTUFYRK-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.61
Rot. Bonds7

About 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride

4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride (PubChem CID 122180452) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
PubChem CID122180452
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
SMILESCc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIInChI=1S/C27H24N2O3.ClH/c1-19-13-24-11-12-25(14-26(24)32-27(19)30)31-18-23-9-7-22(8-10-23)17-29(2)16-21-5-3-20(15-28)4-6-21;/h3-14H,16-18H2,1-2H3;1H
InChIKeyOECSWYUPTUFYRK-UHFFFAOYSA-N
XLogP5.61
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride (CID 122180452) is 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride is Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl.
What is the InChIKey of 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The InChIKey is OECSWYUPTUFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3.ClH/c1-19-13-24-11-12-25(14-26(24)32-27(19)30)31-18-23-9-7-22(8-10-23)17-29(2)16-21-5-3-20(15-28)4-6-21;/h3-14H,16-18H2,1-2H3;1H.
What are the key properties of 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride has a molecular weight of 460.96 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[[4-[(3-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 122180452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).