2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide

C29H25ClN2O — CID 72629544

IUPAC2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(c1ccccc1Cl)N(CCc1ccccn1)Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O/c30-28-12-5-4-11-27(28)29(33)32(21-19-26-10-6-7-20-31-26)22-25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-18,20H,19,21-22H2
InChIKeyDMTABUFKPCASGZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP6.79
Rot. Bonds8

About 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide

2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 72629544) has the molecular formula C29H25ClN2O and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID72629544
Molecular FormulaC29H25ClN2O
Molecular Weight452.99 g/mol
Exact Mass452.17
IUPAC Name2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(c1ccccc1Cl)N(CCc1ccccn1)Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O/c30-28-12-5-4-11-27(28)29(33)32(21-19-26-10-6-7-20-31-26)22-25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-18,20H,19,21-22H2
InChIKeyDMTABUFKPCASGZ-UHFFFAOYSA-N
XLogP6.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 72629544) is 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide is O=C(c1ccccc1Cl)N(CCc1ccccn1)Cc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is DMTABUFKPCASGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O/c30-28-12-5-4-11-27(28)29(33)32(21-19-26-10-6-7-20-31-26)22-25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-18,20H,19,21-22H2.
What are the key properties of 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide?
2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 452.99 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(2-phenylethenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 72629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).