N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide

C29H27BrN2O3 — CID 135187303

IUPACN-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H27BrN2O3/c1-34-27-11-7-25(8-12-27)29(33)32(20-23-13-16-31-17-14-23)21-24-3-2-4-28(19-24)35-18-15-22-5-9-26(30)10-6-22/h2-14,16-17,19H,15,18,20-21H2,1H3
InChIKeyAQFNIDGAEDENIM-UHFFFAOYSA-N
MW531.45 g/mol
LogP6.32
Rot. Bonds10

About N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide

N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 135187303) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID135187303
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC NameN-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H27BrN2O3/c1-34-27-11-7-25(8-12-27)29(33)32(20-23-13-16-31-17-14-23)21-24-3-2-4-28(19-24)35-18-15-22-5-9-26(30)10-6-22/h2-14,16-17,19H,15,18,20-21H2,1H3
InChIKeyAQFNIDGAEDENIM-UHFFFAOYSA-N
XLogP6.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide (CID 135187303) is N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is AQFNIDGAEDENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-34-27-11-7-25(8-12-27)29(33)32(20-23-13-16-31-17-14-23)21-24-3-2-4-28(19-24)35-18-15-22-5-9-26(30)10-6-22/h2-14,16-17,19H,15,18,20-21H2,1H3.
What are the key properties of N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide?
N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 531.45 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 135187303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).