(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone

C22H27BrN2O2 — CID 10862930

IUPAC(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C22H27BrN2O2/c1-3-14-25(2)15-6-4-5-7-16-27-21-13-10-19(17-24-21)22(26)18-8-11-20(23)12-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyRAIXBGOEHAFMTA-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.13
Rot. Bonds12

About (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone

(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone (PubChem CID 10862930) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone
PubChem CID10862930
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C22H27BrN2O2/c1-3-14-25(2)15-6-4-5-7-16-27-21-13-10-19(17-24-21)22(26)18-8-11-20(23)12-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyRAIXBGOEHAFMTA-UHFFFAOYSA-N
XLogP5.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-2-(pyridin-3-YL)chroman-4-one
CID 10780793
3-Bromophenyl nicotinate
CID 3238017
N-(4-bromo-2-(trifluoromethoxy)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487839
4-Ethylphenyl 5-bromonicotinate
CID 3958188
4-Bromophenyl nicotinate
CID 5183714
6-(4-Methylphenoxy)nicotinaldehyde
CID 2764054
Ketone, (p-ethoxyphenyl) 4-pyridyl
CID 36316
(4-Methoxyphenyl)-3-pyridinylmethanone
CID 32108
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
[2-(2-Bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2412680
4-[(Pentyloxy)carbonyl]phenyl 5-bromonicotinate
CID 3947313
[2-(4-Methoxyphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 8113870

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone?
The IUPAC name of (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone (CID 10862930) is (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone?
The canonical SMILES for (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone is C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1.
What is the InChIKey of (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone?
The InChIKey is RAIXBGOEHAFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-3-14-25(2)15-6-4-5-7-16-27-21-13-10-19(17-24-21)22(26)18-8-11-20(23)12-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3.
What are the key properties of (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone?
(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone has a molecular weight of 431.37 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone is sourced from PubChem (CID 10862930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).