N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide

C33H31N3O2 — CID 140995911

IUPACN-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide
SMILESN#Cc1ccccc1Oc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C33H31N3O2/c34-23-29-10-4-5-11-32(29)38-31-17-16-27-18-21-36(24-30(27)22-31)20-7-6-19-35-33(37)28-14-12-26(13-15-28)25-8-2-1-3-9-25/h1-5,8-17,22H,6-7,18-21,24H2,(H,35,37)
InChIKeyJVECUYHQUVBPPL-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.59
Rot. Bonds9

About N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide

N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide (PubChem CID 140995911) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide
PubChem CID140995911
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC NameN-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide
SMILESN#Cc1ccccc1Oc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C33H31N3O2/c34-23-29-10-4-5-11-32(29)38-31-17-16-27-18-21-36(24-30(27)22-31)20-7-6-19-35-33(37)28-14-12-26(13-15-28)25-8-2-1-3-9-25/h1-5,8-17,22H,6-7,18-21,24H2,(H,35,37)
InChIKeyJVECUYHQUVBPPL-UHFFFAOYSA-N
XLogP6.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide (CID 140995911) is N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide is N#Cc1ccccc1Oc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2.
What is the InChIKey of N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide?
The InChIKey is JVECUYHQUVBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2/c34-23-29-10-4-5-11-32(29)38-31-17-16-27-18-21-36(24-30(27)22-31)20-7-6-19-35-33(37)28-14-12-26(13-15-28)25-8-2-1-3-9-25/h1-5,8-17,22H,6-7,18-21,24H2,(H,35,37).
What are the key properties of N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide?
N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide has a molecular weight of 501.63 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 140995911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).