3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline

C23H26BrN3O — CID 3335936

IUPAC3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESCCOc1ccc(Br)cc1C(c1cnc2ccccc2c1)N1CCCNCC1
InChIInChI=1S/C23H26BrN3O/c1-2-28-22-9-8-19(24)15-20(22)23(27-12-5-10-25-11-13-27)18-14-17-6-3-4-7-21(17)26-16-18/h3-4,6-9,14-16,23,25H,2,5,10-13H2,1H3
InChIKeyNLOCJNIJMOTSKC-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.78
Rot. Bonds5

About 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline

3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline (PubChem CID 3335936) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline.

Molecular Properties

Compound Name3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
PubChem CID3335936
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESCCOc1ccc(Br)cc1C(c1cnc2ccccc2c1)N1CCCNCC1
InChIInChI=1S/C23H26BrN3O/c1-2-28-22-9-8-19(24)15-20(22)23(27-12-5-10-25-11-13-27)18-14-17-6-3-4-7-21(17)26-16-18/h3-4,6-9,14-16,23,25H,2,5,10-13H2,1H3
InChIKeyNLOCJNIJMOTSKC-UHFFFAOYSA-N
XLogP4.78
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791
1-[(5-bromo-2-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4295326
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
CID 3798874
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
1-[(5-bromo-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3428738

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline (CID 3335936) is 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline.
What is the SMILES notation for 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The canonical SMILES for 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline is CCOc1ccc(Br)cc1C(c1cnc2ccccc2c1)N1CCCNCC1.
What is the InChIKey of 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The InChIKey is NLOCJNIJMOTSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O/c1-2-28-22-9-8-19(24)15-20(22)23(27-12-5-10-25-11-13-27)18-14-17-6-3-4-7-21(17)26-16-18/h3-4,6-9,14-16,23,25H,2,5,10-13H2,1H3.
What are the key properties of 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline has a molecular weight of 440.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline is sourced from PubChem (CID 3335936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).