2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

C29H28BrN5O — CID 23575045

IUPAC2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESCOc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C29H28BrN5O/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26/h2-14,17,21H,15-16,18-20H2,1H3
InChIKeyCLPOIRFTCYAJAB-UHFFFAOYSA-N
MW542.48 g/mol
LogP5.89
Rot. Bonds10

About 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 23575045) has the molecular formula C29H28BrN5O and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
PubChem CID23575045
Molecular FormulaC29H28BrN5O
Molecular Weight542.48 g/mol
Exact Mass541.15
IUPAC Name2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESCOc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C29H28BrN5O/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26/h2-14,17,21H,15-16,18-20H2,1H3
InChIKeyCLPOIRFTCYAJAB-UHFFFAOYSA-N
XLogP5.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 23575045) is 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is COc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The InChIKey is CLPOIRFTCYAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26/h2-14,17,21H,15-16,18-20H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 542.48 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 23575045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).